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Author |
Chen, Q.; Guo, A.-M.; Liu, J.; Peeters, F.M.; Sun, Q.-F. |
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Title |
Topological phase transitions and Majorana zero modes in DNA double helix coupled to s-wave superconductors |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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Volume |
23 |
Issue |
9 |
Pages |
093047 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Topological properties of a double-stranded DNA (dsDNA) proximity-coupled by an s-wave superconductor are investigated, in which the energy spectra and the differential conductance are calculated within the framework of tight-binding approximation. Our results indicate that this dsDNA-superconductor system hosts Majorana zero modes (MZMs) when the Zeeman field is perpendicular to the helix axis, whereas no MZM could be observed when the Zeeman field is parallel to the helix axis, in sharp contrast to previous studies on nanowires including single-stranded DNA. In particular, two topological phase transitions could take place in the dsDNA-superconductor system by changing the Zeeman field, one from a topological trivial phase to a topological nontrivial phase with one pair of MZMs in small Zeeman field regime, and the other from a phase with one pair of MZMs to a phase with two pairs of MZMs by further increasing the Zeeman field. In the presence of a gate field normal to the helix axis, the topological nontrivial phase with two pairs of MZMs can transform into the phase with one pair of MZMs. The topological phase with one pair of MZMs is more stable and robust against Anderson disorder. |
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Wos |
000702122000001 |
Publication Date |
2021-09-15 |
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Edition |
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ISSN |
1367-2630 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.786 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.786 |
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Call Number |
UA @ admin @ c:irua:182597 |
Serial |
7033 |
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Author |
Schryvers, D.; Cao, S.; Tirry, W.; Idrissi, H.; Van Aert, S. |
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Title |
Advanced three-dimensional electron microscopy techniques in the quest for better structural and functional materials |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
Sci Technol Adv Mat |
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Volume |
14 |
Issue |
1 |
Pages |
014206-14213 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
After a short review of electron tomography techniques for materials science, this overview will cover some recent results on different shape memory and nanostructured metallic systems obtained by various three-dimensional (3D) electron imaging techniques. In binary NiTi, the 3D morphology and distribution of Ni4Ti3 precipitates are investigated by using FIB/SEM slice-and-view yielding 3D data stacks. Different quantification techniques will be presented including the principal ellipsoid for a given precipitate, shape classification following a Zingg scheme, particle distribution function, distance transform and water penetration. The latter is a novel approach to quantifying the expected matrix transformation in between the precipitates. The different samples investigated include a single crystal annealed with and without compression yielding layered and autocatalytic precipitation, respectively, and a polycrystal revealing different densities and sizes of the precipitates resulting in a multistage transformation process. Electron tomography was used to understand the interaction between focused ion beam-induced Frank loops and long dislocation structures in nanobeams of Al exhibiting special mechanical behaviour measured by on-chip deposition. Atomic resolution electron tomography is demonstrated on Ag nanoparticles in an Al matrix. |
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Sendai |
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000316463800008 |
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2013-03-13 |
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1468-6996;1878-5514; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.798 |
Times cited |
6 |
Open Access |
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Notes |
Fwo; Iap; Esteem |
Approved |
Most recent IF: 3.798; 2013 IF: 2.613 |
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Call Number |
UA @ lucian @ c:irua:107343 |
Serial |
77 |
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Permanent link to this record |
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Author |
Sun, S.R.; Wang, H.X.; Bogaerts, A. |
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Title |
Chemistry reduction of complex CO2chemical kinetics: application to a gliding arc plasma |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
29 |
Issue |
2 |
Pages |
025012 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A gliding arc (GA) plasma has great potential for CO2 conversion into value-added chemicals, because of its high energy efficiency. To improve the application, a 2D/3D fluid model is needed to investigate the CO2 conversion mechanisms in the actual discharge geometry. Therefore, the complex CO2 chemical kinetics description must be reduced due to the huge computational cost associated with 2D/3D models. This paper presents a chemistry reduction method for CO2 plasmas, based on the so-called directed relation graph method. Depending on the defined threshold values, some marginal species are identified. By means of a sensitivity analysis, we can further reduce the chemistry set by removing one by one the marginal species. Based on the socalled flux-sensitivity coupling, we obtain a reduced CO2 kinetics model, consisting of 36 or 15 species (depending on whether the 21 asymmetric mode vibrational states of CO2 are explicitly included or lumped into one group), which is applied to a GA discharge. The results are compared with those predicted with the full chemistry set, and very good agreement is reached. Moreover, the range of validity of the reduced CO2 chemistry set is checked, telling us that this reduced set is suitable for low power GA discharges. Finally, the time and spatial evolution of the CO2 plasma characteristics are presented, based on a 2D model with the reduced kinetics. |
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Wos |
000525600600001 |
Publication Date |
2020-02-11 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
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Notes |
We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant No. G.0383.16 N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. This work was also supported by the National Natural Science Foundation of China. (Grant Nos. 11735004, 11575019). SR Sun thanks the financial support from the National Postdoctoral Program for Innovative Talents (BX20180029). |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:167135 |
Serial |
6338 |
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Permanent link to this record |
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Author |
van ‘t Veer, K.; Reniers, F.; Bogaerts, A. |
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Title |
Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
29 |
Issue |
4 |
Pages |
045020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications. |
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Wos |
000570241500001 |
Publication Date |
2020-04-09 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
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Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:168097 |
Serial |
6359 |
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Permanent link to this record |
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Author |
Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A. |
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Title |
Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO2 |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
29 |
Issue |
4 |
Pages |
045019 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled flow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic field. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic field also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic field to control the gliding arc behavior, for enhanced gas conversion at low gas flow rates. |
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Wos |
000570241800001 |
Publication Date |
2020-04-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge financial support from the Fund for Scientific Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges financial support from the China Scholarship Council. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:169218 |
Serial |
6360 |
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Permanent link to this record |
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Author |
Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A. |
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Title |
The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
29 |
Issue |
9 |
Pages |
095009 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes. |
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Wos |
000570601300001 |
Publication Date |
2020-09-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020 |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:172011 |
Serial |
6433 |
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Permanent link to this record |
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Author |
Ben Abdallah, M.A.; Bacchi, A.; Parisini, A.; Canossa, S.; Bergamonti, L.; Balestri, D.; Kamoun, S. |
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Title |
Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Molecular Structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1215 |
Issue |
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Pages |
128254-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I center dot center dot center dot O and N-H center dot center dot center dot O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338-413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher's law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV-visible spectroscopies. (C) 2020 Elsevier B.V. All rights reserved. |
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000537221300012 |
Publication Date |
2020-04-16 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The authors are grateful to Pr. Giovani Predieri, Pr. Pier Paolo Lottici, and Pr. Danilo Bersani, for their help with the vibrational measurement. Moreover, authors wish to thank, Pr. Salvatore Vantaggio and Dr. Silvio Scaravonati for their contribution in carrying out the impedance spectroscopy measurements. The authors acknowledge also the Analytical Chemistry, Cultural Heritage, Inorganic Chemistry and Crystallography Unit (SCVSA department, university of Parma, Italy) and the Tunisian Ministry of Higher Education and Scientific Research (LR11ES46) for their support. ; |
Approved |
Most recent IF: 3.8; 2020 IF: 1.753 |
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Call Number |
UA @ admin @ c:irua:170148 |
Serial |
6480 |
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Permanent link to this record |
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Author |
Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A. |
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Title |
Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
31 |
Issue |
5 |
Pages |
055014 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>. |
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000797660000001 |
Publication Date |
2022-05-01 |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors. |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:188537 |
Serial |
7069 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. |
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Title |
Foundations of plasma catalysis for environmental applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications. |
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000804396200001 |
Publication Date |
2022-03-21 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:188539 |
Serial |
7070 |
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Permanent link to this record |
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Author |
Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Coupling the COST reference plasma jet to a microfluidic device: a computational study |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
33 |
Issue |
1 |
Pages |
015001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed. |
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Wos |
001136607100001 |
Publication Date |
2024-01-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:202783 |
Serial |
8990 |
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Permanent link to this record |
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Author |
Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Insights into the limitations to vibrational excitation of CO2: validation of a kinetic model with pulsed glow discharge experiments |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
31 |
Issue |
7 |
Pages |
074003 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Vibrational excitation represents an efficient channel to drive the dissociation of CO<sub>2</sub>in a non-thermal plasma. Its viability is investigated in low-pressure pulsed discharges, with the intention of selectively exciting the asymmetric stretching mode, leading to stepwise excitation up to the dissociation limit of the molecule. Gas heating is crucial for the attainability of this process, since the efficiency of vibration–translation (V–T) relaxation strongly depends on temperature, creating a feedback mechanism that can ultimately thermalize the discharge. Indeed, recent experiments demonstrated that the timeframe of V–T non-equilibrium is limited to a few milliseconds at ca. 6 mbar, and shrinks to the<italic>μ</italic>s-scale at 100 mbar. With the aim of backtracking the origin of gas heating in pure CO<sub>2</sub>plasma, we perform a kinetic study to describe the energy transfers under typical non-thermal plasma conditions. The validation of our kinetic scheme with pulsed glow discharge experiments enables to depict the gas heating dynamics. In particular, we pinpoint the role of vibration–vibration–translation relaxation in redistributing the energy from asymmetric to symmetric levels of CO<sub>2</sub>, and the importance of collisional quenching of CO<sub>2</sub>electronic states in triggering the heating feedback mechanism in the sub-millisecond scale. This latter finding represents a novelty for the modelling of low-pressure pulsed discharges and we suggest that more attention should be paid to it in future studies. Additionally, O atoms convert vibrational energy into heat, speeding up the feedback loop. The efficiency of these heating pathways, even at relatively low gas temperature and pressure, underpins the lifetime of V–T non-equilibrium and suggests a redefinition of the optimal conditions to exploit the ‘ladder-climbing’ mechanism in CO<sub>2</sub>discharges. |
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Place of Publication |
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Wos |
000839466500001 |
Publication Date |
2022-07-01 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Fundação para a Ciência e a Tecnologia, PLA/0076/2021 ; H2020 Marie Skłodowska-Curie Actions, 813393 ; This research was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). V Guerra and T Silva were partially funded by the Portuguese ‘FCT-Fundação para a Ciência e a Tecnologia’, under Projects UIDB/50010/2020, UIDP/50010/2020, PTDC/FISPLA/1616/2021 and EXPL/FIS-PLA/0076/2021. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:190008 |
Serial |
7106 |
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Permanent link to this record |
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Author |
Van Putte, N.; Meire, P.; Seuntjens, P.; Joris, I.; Verreydt, G.; Hambsch, L.; Temmerman, S. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Solving hindered groundwater dynamics in restored tidal marshes by creek excavation and soil amendments : a model study |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Ecological engineering: the journal of ecotechnology |
Abbreviated Journal |
Ecol Eng |
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Volume |
178 |
Issue |
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Pages |
106583-15 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Ecosphere |
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Abstract |
Groundwater fluxes in tidal marshes largely control key ecosystem functions and services, such as vegetation growth, soil carbon sequestration, and nutrient cycling. In tidal marshes restored on formerly embanked agricultural land, groundwater fluxes are often limited as compared to nearby natural marshes, as a result of historical agricultural soil compaction. To improve the functioning of restored tidal marshes, knowledge is needed on how much certain design options can optimize soil-groundwater interactions in future restoration projects. Based on measured data on soil properties and tidally induced groundwater dynamics, we calibrated and evaluated a 2D vertical model of a creek-marsh cross-section, accounting for both saturated and unsaturated groundwater flow and solute transport in a variably saturated groundwater flow model. We found that model simulations of common restoration practices such as soil amendments (increasing the depth of porous soil on top of the compact layer) and creek excavation (increasing the creek density) increase the soil aeration depth and time, the drainage depth and the solute flux, and decrease the residence time of solutes in the porewater. Our simulations indicate that increasing the depth to the compact layer from 20 cm to 40 cm, or increasing the creek density from 1 creek to 2 creeks along a 50 m marsh transect (while maintaining the total creek cross-sectional area), in both cases more than doubles the volume of water processed by the marsh soil. We discuss that this may stimulate nutrient cycling. As such, our study demonstrates that groundwater modelling can support the design of marsh restoration measures aiming to optimize groundwater fluxes and related ecosystem services. |
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Wos |
000795478200005 |
Publication Date |
2022-03-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-8574 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.8 |
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Call Number |
UA @ admin @ c:irua:186605 |
Serial |
7210 |
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Permanent link to this record |
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Author |
Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
31 |
Issue |
9 |
Pages |
095020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented. |
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Wos |
000895762200001 |
Publication Date |
2022-09-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ; |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:192845 |
Serial |
7245 |
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Permanent link to this record |
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Author |
Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
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Volume |
32 |
Issue |
4 |
Pages |
045001-45020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature. |
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Wos |
000963579500001 |
Publication Date |
2023-03-23 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.8; 2023 IF: 3.302 |
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Call Number |
UA @ admin @ c:irua:196044 |
Serial |
8397 |
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Permanent link to this record |
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Author |
Tsonev, I.; Boothroyd, J.; Kolev, S.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Simulation of glow and arc discharges in nitrogen: effects of the cathode emission mechanisms |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
PLASMA SOURCES SCIENCE & TECHNOLOGY |
Abbreviated Journal |
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Volume |
32 |
Issue |
5 |
Pages |
054002 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Experimental evidence in the literature has shown that low-current direct current nitrogen discharges can exist in both glow and arc regimes at atmospheric pressure. However, modelling investigations of the positive column that include the influence of the cathode phenomena are scarce. In this work we developed a 2D axisymmetric model of a plasma discharge in flowing nitrogen gas, studying the influence of the two cathode emission mechanisms—thermionic field emission and secondary electron emission—on the cathode region and the positive column. We show for an inlet gas flow velocity of 1 m s<sup>−1</sup>in the current range of 80–160 mA, that the electron emission mechanism from the cathode greatly affects the size and temperature of the cathode region, but does not significantly influence the discharge column at atmospheric pressure. We also demonstrate that in the discharge column the electron density balance is local and the electron production and destruction is dominated by volume processes. With increasing flow velocity, the discharge contraction is enhanced due to the increased convective heat loss. The cross sectional area of the conductive region is strongly dependent on the gas velocity and heat conductivity of the gas. |
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Wos |
000987841800001 |
Publication Date |
2023-05-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
This research is financially supported by the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 965546. |
Approved |
Most recent IF: 3.8; 2023 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:196972 |
Serial |
8788 |
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Permanent link to this record |
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Author |
Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
32 |
Issue |
6 |
Pages |
064004 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research. |
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Wos |
001021250100001 |
Publication Date |
2023-06-01 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. |
Approved |
Most recent IF: 3.8; 2023 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:197760 |
Serial |
8811 |
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Permanent link to this record |
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Author |
Smith, G.J.; Diomede, P.; Gibson, A.R.; Doyle, S.J.; Guerra, V.; Kushner, M.J.; Gans, T.; Dedrick, J.P. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
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Volume |
33 |
Issue |
2 |
Pages |
025002-25020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources. |
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Wos |
001154851700001 |
Publication Date |
2024-01-15 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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|
Notes |
|
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
|
|
Call Number |
UA @ admin @ c:irua:203866 |
Serial |
9054 |
|
Permanent link to this record |
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Author |
Albrechts, M.; Tsonev, I.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Investigation of O atom kinetics in O2plasma and its afterglow |
Type |
A1 Journal Article |
|
Year |
2024 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
|
|
Volume |
33 |
Issue |
4 |
Pages |
045017 |
|
|
Keywords |
A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
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Abstract |
We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001209453500001 |
Publication Date |
2024-04-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.8 |
Times cited |
|
Open Access |
|
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|
Notes |
This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:205920 |
Serial |
9125 |
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Permanent link to this record |
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Author |
Lenaerts, J.; Verlinden, G.; van Vaeck, L.; Gijbels, R.; Geuens, I.; Callant, P. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Exchange of fluorinated cyanine dyes between different types of silver halide microcrystals studied by imaging time-of-flight secondary ion mass spectrometry |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Langmuir |
Abbreviated Journal |
Langmuir |
|
|
Volume |
17 |
Issue |
23 |
Pages |
7332-7338 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000172123700027 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
8 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 3.833; 2001 IF: 2.963 |
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|
Call Number |
UA @ lucian @ c:irua:37254 |
Serial |
1108 |
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Permanent link to this record |
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Author |
Bertels, E.; Bruyninckx, K.; Kurttepeli; Smet, M.; Bals, S.; Goderis, B. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Highly Efficient Hyperbranched CNT Surfactants: Influence of Molar Mass and Functionalization |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Langmuir: the ACS journal of surfaces and colloids |
Abbreviated Journal |
Langmuir |
|
|
Volume |
30 |
Issue |
41 |
Pages |
12200-12209 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
End-group-functionalized hyperbranched polymers were synthesized to act as a carbon nanotube (CNT) surfactant in aqueous solutions. Variation of the percentage of triphenylmethyl (trityl) functionalization and of the molar mass of the hyperbranched polyglycerol (PG) core resulted in the highest measured surfactant efficiency for a 5000 g/mol PG with 5.6% of the available hydroxyl end-groups replaced by trityl functions, as shown by UV-vis measurements. Semiempirical model calculations suggest an even higher efficiency for PG5000 with 2.5% functionalization and maximal molecule specific efficiency in general at low degrees of functionalization. Addition of trityl groups increases the surfactant-nanotube interactions in comparison to unfunctionalized PG because of pi-pi stacking interactions. However, at higher functionalization degrees mutual interactions between trityl groups come into play, decreasing the surfactant efficiency, while lack of water solubility becomes an issue at very high functionalization degrees. Low molar mass surfactants are less efficient compared to higher molar mass species most likely because the higher bulkiness of the latter allows for a better CNT separation and stabilization. The most efficient surfactant studied allowed dispersing 2.85 mg of CNT in 20 mL with as little as 1 mg of surfactant. These dispersions, remaining stable for at least 2 months, were mainly composed of individual CNTs as revealed by electron microscopy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000343638800013 |
Publication Date |
2014-09-23 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
15 |
Open Access |
OpenAccess |
|
|
Notes |
The authors gratefully acknowledge the SIM NanoForce programme for their financial support and thank the group of Prof. Thierry Verbiest, especially Maarten Bloemen, for the use of their UV−vis equipment. Bart Goderis and Mario Smet thank KU Leuven for financial support through a GOA project. Mert Kurttepeli and Sara Bals acknowledge funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 335078 COLOURATOMS.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 3.833; 2014 IF: 4.457 |
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Call Number |
UA @ lucian @ c:irua:121140 |
Serial |
1471 |
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Permanent link to this record |
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Author |
Vernimmen, J.; Guidotti, M.; Silvestre-Albero, J.; Jardim, E.O.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Psaro, R.; Rodríguez-Reinoso, F.; Meynen, V.; Cool, P. |
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Title |
Immersion calorimetry as a tool to evaluate the catalytic performance of titanosilicate materials in the epoxidation of cyclohexene |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Langmuir: the ACS journal of surfaces and colloids |
Abbreviated Journal |
Langmuir |
|
|
Volume |
27 |
Issue |
7 |
Pages |
3618-3625 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Different types of titanosilicates are synthesized, structurally characterized, and subsequently catalytically tested in the liquid-phase epoxidation of cyclohexene. The performance of three types of combined zeolitic/mesoporous materials is compared with that of widely studied Ti-grafted-MCM-41 molecular sieve and the TS-1 microporous titanosilicate. The catalytic test results are correlated with the structural characteristics of the different catalysts. Moreover, for the first time, immersion calorimetry with the same substrate molecule as in the catalytic test reaction is applied as an extra means to interpret the catalytic results. A good correlation between catalytic performance and immersion calorimetry results is found. This work points out that the combination of catalytic testing and immersion calorimetry can lead to important insights into the influence of the materials structural characteristics on catalysis. Moreover, the potential of using immersion calorimetry as a screening tool for catalysts in epoxidation reactions is shown. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000288970900054 |
Publication Date |
2011-02-23 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
19 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.833; 2011 IF: 4.186 |
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|
Call Number |
UA @ lucian @ c:irua:88366 |
Serial |
1557 |
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Permanent link to this record |
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Author |
Buschmann, V.; Van Tendeloo, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural characterization of colloidal Ag2Se nanocrystals |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Langmuir |
Abbreviated Journal |
Langmuir |
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Volume |
14 |
Issue |
|
Pages |
1528-1531 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000072914700007 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.833; 1998 IF: 2.813 |
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|
Call Number |
UA @ lucian @ c:irua:25659 |
Serial |
3218 |
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Permanent link to this record |
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Author |
Galvan Moya, J.E.; Nelissen, K.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural ordering of self-assembled clusters with competing interactions : transition from faceted to spherical clusters |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Langmuir: the ACS journal of surfaces and colloids |
Abbreviated Journal |
Langmuir |
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Volume |
31 |
Issue |
31 |
Pages |
917-924 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The self-assembly of nanoparticles into clusters and the effect of the different parameters of the competing interaction potential on it are investigated. For a small number of particles, the structural organization of the clusters is almost unaffected by the attractive part of the potential, and for an intermediate number of particles the configuration strongly depends on the strength of it. The cluster size is controlled by the range of the interaction potential, and the structural arrangement is guided by the strength of the potential: i.e., the self-assembled cluster transforms from a faceted configuration at low strength to a spherical shell-like structure at high strength. Nonmonotonic behavior of the cluster size is found by increasing the interaction range. An approximate analytical expression is obtained that predicts the smallest cluster for a specific set of potential parameters. A Mendeleev-like table is constructed for different values of the strength and range of the attractive part of the potential in order to understand the structural ordering of the ground-state configuration of the self-assembled clusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000348689700005 |
Publication Date |
2014-12-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC). ; |
Approved |
Most recent IF: 3.833; 2015 IF: 4.457 |
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Call Number |
c:irua:125292 |
Serial |
3243 |
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Permanent link to this record |
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Author |
Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Lebedev, O.I.; Parfenova, A.; Turner, S.; Tondello, E.; Van Tendeloo, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Tailored vapor-phase growth of CuxO-TiO2(x=1,2) nanomaterials decorated with Au particles |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Langmuir: the ACS journal of surfaces and colloids |
Abbreviated Journal |
Langmuir |
|
|
Volume |
27 |
Issue |
10 |
Pages |
6409-6417 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We report on the fabrication of CuxOTiO2 (x = 1, 2) nanomaterials by an unprecedented vapor-phase approach. The adopted strategy involves the growth of porous CuxO matrices by means of chemical vapor deposition (CVD), followed by the controlled dispersion of TiO2 nanoparticles. The syntheses are performed on Si(100) substrates at temperatures of 400550 °C under wet oxygen atmospheres, adopting Cu(hfa)2·TMEDA (hfa =1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine) and Ti(O-iPr)2(dpm)2 (O-iPr = isopropoxy; dpm = 2,2,6,6-tetramethyl-3,5-heptanedionate) as copper and titanium precursors, respectively. Subsequently, finely dispersed gold nanoparticles are introduced in the as-prepared systems via radio frequency (RF)-sputtering under mild conditions. The synthesis process results in the formation of systems with chemical composition and nano-organization strongly dependent on the nature of the initial CuxO matrix and on the deposited TiO2 amount. The decoration with low-size gold clusters paves the way to the engineering of hierarchically organized nanomaterials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000290292900082 |
Publication Date |
2011-04-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
Fwo |
Approved |
Most recent IF: 3.833; 2011 IF: 4.186 |
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|
Call Number |
UA @ lucian @ c:irua:88940 |
Serial |
3467 |
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Permanent link to this record |
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Author |
Cui, J.; Faria, M.; Bjornmalm, M.; Ju, Y.; Suma, T.; Gunawan, S.T.; Richardson, J.J.; Heidar, H.; Bals, S.; Crampin, E.J.; Caruso, F. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A framework to account for sedimentation and diffusion in particle-cell interactions |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Langmuir: the ACS journal of surfaces and colloids |
Abbreviated Journal |
Langmuir |
|
|
Volume |
32 |
Issue |
32 |
Pages |
12394-12402 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In vitro experiments provide a solid basis for understanding the interactions between particles and biological systems. An important confounding variable for these studies is the difference between the amount of particles administered and that which reaches the surface of cells. Here, we engineer a hydrogel-based nanoparticle system and combine in situ characterization techniques, 3D-printed cell cultures, and computational modeling to evaluate and study particle cell interactions of advanced particle systems. The framework presented demonstrates how sedimentation and diffusion can explain differences in particle cell association, and provides a means to account for these effects. Finally, using in silico modeling, we predict the proportion of particles that reaches the cell surface using common experimental conditions for a wide range of inorganic and organic micro- and nanoparticles. This work can assist in the understanding and control of sedimentation and diffusion when investigating cellular interactions of engineered particles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000389117600017 |
Publication Date |
2016-07-06 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0743-7463 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.833 |
Times cited |
40 |
Open Access |
Not_Open_Access |
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|
Notes |
; This work was supported by the Australian Research Council (ARC) under the Australian Laureate Fellowship scheme (F.C., FL120100030), the Australian Government through an Australian Postgraduate Award (M.B.), and the ARC Centre of Excellence in Convergent Bio-Nano Science and Technology (Project Number CE140100036). This work was performed in part at the Materials Characterization and Fabrication Platform (MCFP) at the University of Melbourne and the Victorian Node of the Australian National Fabrication Facility (ANFF). ; |
Approved |
Most recent IF: 3.833 |
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|
Call Number |
UA @ lucian @ c:irua:139210 |
Serial |
4438 |
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Permanent link to this record |
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Author |
Vávra, O.; Gaži, S.; Golubović, D.S.; Vávra, I.; Dérer, J.; Verbeeck, J.; Van Tendeloo, G.; Moshchalkov, V.V. |
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Title |
0 and π phase Josephson coupling through an insulating barrier with magnetic impurities |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
74 |
Issue |
2 |
Pages |
020502 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We have studied the temperature and field dependencies of the critical current I(C) in the Nb-Fe(0.1)Si(0.9)-Nb Josephson junction with a tunneling barrier formed by a paramagnetic insulator. We demonstrate that in these junctions coexistence of both the 0 and the pi states within one tunnel junction occurs, and leads to the appearance of a sharp cusp in the temperature dependence I(C)(T), similar to the I(C)(T) cusp found for the 0-pi transition in metallic pi junctions. This cusp is not related to the 0-pi temperature-induced transition itself, but is caused by the different temperature dependencies of the opposing 0 and pi supercurrents through the barrier. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000239426600010 |
Publication Date |
2006-07-15 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.836 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
|
|
Call Number |
UA @ lucian @ c:irua:60087 c:irua:60087 c:irua:60087 c:irua:60087UA @ admin @ c:irua:60087 |
Serial |
1 |
|
Permanent link to this record |
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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
30-band k\cdot p model of electron and hole states in silicon quantum wells |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
20 |
Pages |
205306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states. |
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Wos |
000327161500007 |
Publication Date |
2013-11-20 |
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ISSN |
1098-0121;1550-235X; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.836 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112704 |
Serial |
18 |
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Author |
García, J.H.; Uchoa, B.; Covaci, L.; Rappoport, T.G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Adatoms and Anderson localization in graphene |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
8 |
Pages |
085425 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We address the nature of the disordered state that results from the adsorption of adatoms in graphene. For adatoms that sit at the center of the honeycomb plaquette, as in the case of most transition metals, we show that the ones that form a zero-energy resonant state lead to Anderson localization in the vicinity of the Dirac point. Among those, we show that there is a symmetry class of adatoms where Anderson localization is suppressed, leading to an exotic metallic state with large and rare charge droplets, that localizes only at the Dirac point. We identify the experimental conditions for the observation of the Anderson transition for adatoms in graphene. |
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Wos |
000341238600004 |
Publication Date |
2014-08-22 |
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ISSN |
1098-0121;1550-235X; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.836 |
Times cited |
12 |
Open Access |
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Notes |
; We acknowledge F. Guinea, K. Mullen, A. H. Castro Neto, and E. Mucciolo for discussions. B. U. acknowledges the University of Oklahoma for financial support and NSF Grant No. DMR-1352604 for partial support. T.G.R. and J.H.G acknowledge Brazilian agencies CNPq, FAPERJ, and “INCT de nanoestruturas de carbono” for financial support. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119258 |
Serial |
57 |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
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Wos |
000315482900007 |
Publication Date |
2013-02-27 |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.836 |
Times cited |
169 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
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Permanent link to this record |
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Author |
Sahin, H.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085423-85429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423 |
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Wos |
000315146500008 |
Publication Date |
2013-02-19 |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor ![sorted by Impact Factor field, ascending order (up)](img/sort_asc.gif) |
3.836 |
Times cited |
281 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107663 |
Serial |
62 |
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Permanent link to this record |