Records |
Author |
Zani, V.; Renero-Lecuna, C.; Jimenez de Aberasturi, D.; di Silvio, D.; Kavak, S.; Bals, S.; Signorini, R.; Liz-Marzán, L.M. |
Title |
Core–Shell Colloidal Nanocomposites for Local Temperature Monitoring during Photothermal Heating |
Type |
A1 Journal Article |
Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
Abstract |
Determining temperature changes at the heating site to accurately control thermal treatments has been a major goal in the field of nanothermometry. In this study, we address the need to effectively monitor local temperature during the application of photothermal therapies, which is essential to prevent uncontrolled heating induced by nanoparticle sensitizers used in such treatments. For this purpose, we developed a synthetic protocol to produce a nanocomposite probe that allows local photothermal heating and simultaneous in situ optical nanothermometry, within the biological transparency windows. The nanocomposite material comprises gold nanorods for light-to-heat conversion and neodymium (Nd3+)-based nanoparticles for local temperature monitoring. An inert spacer made of mesoporous silica provides a core-shell structure and ensures uniform separation between both functionalities to prevent photoluminescence quenching. By using an 808 nm laser as the source for both heating and photoluminescence excitation, we demonstrate a direct correlation between local temperature and near infrared Nd3+ emission intensities, thereby providing precise local temperature monitoring. Different levels of local heating were studied by varying the incident laser power, resulting in a maximum temperature increase of 47 °C detected with the nanothermometers. Albeit presented here as a proof of concept, this concept can be translated to the design of materials for photothermal therapy. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
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Publication Date |
2024-10-03 |
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 |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
L.L.L.-M. acknowledges financial support by the Spanish Agencia Estatal de Investigación and FEDER (PID2023-151281OB-I00), S.K. acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (Project numbers: 1181122N & 1181124N) and the European Research Council (CoG 815128, REALNANO). |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
Call Number |
EMAT @ emat @ |
Serial |
9328 |
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. |
Title |
Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
31 |
Issue |
5 |
Pages |
055014 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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 |
000797660000001 |
Publication Date |
2022-05-01 |
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 |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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 |
Call Number |
PLASMANT @ plasmant @c:irua:188537 |
Serial |
7069 |
Permanent link to this record |
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Author |
Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. |
Title |
Foundations of plasma catalysis for environmental applications |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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) |
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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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 |
000804396200001 |
Publication Date |
2022-03-21 |
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; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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 |
Call Number |
PLASMANT @ plasmant @c:irua:188539 |
Serial |
7070 |
Permanent link to this record |
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Author |
Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A. |
Title |
Insights into the limitations to vibrational excitation of CO2: validation of a kinetic model with pulsed glow discharge experiments |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
31 |
Issue |
7 |
Pages |
074003 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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 |
000839466500001 |
Publication Date |
2022-07-01 |
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 |
|
Edition |
|
ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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 |
Call Number |
PLASMANT @ plasmant @c:irua:190008 |
Serial |
7106 |
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. |
Title |
Solving hindered groundwater dynamics in restored tidal marshes by creek excavation and soil amendments : a model study |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Ecological engineering: the journal of ecotechnology |
Abbreviated Journal |
Ecol Eng |
Volume |
178 |
Issue |
|
Pages |
106583-15 |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL); Ecosphere |
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. |
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 |
000795478200005 |
Publication Date |
2022-03-05 |
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 |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.8 |
Call Number |
UA @ admin @ c:irua:186605 |
Serial |
7210 |
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. |
Title |
The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
31 |
Issue |
9 |
Pages |
095020 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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 |
000895762200001 |
Publication Date |
2022-09-01 |
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 |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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 |
Call Number |
PLASMANT @ plasmant @c:irua:192845 |
Serial |
7245 |
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. |
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 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
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 |
000389117600017 |
Publication Date |
2016-07-06 |
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 |
0743-7463 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.833 |
Times cited |
40 |
Open Access |
Not_Open_Access |
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 |
Call Number |
UA @ lucian @ c:irua:139210 |
Serial |
4438 |
Permanent link to this record |
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Author |
Buschmann, V.; Van Tendeloo, G. |
Title |
Structural characterization of colloidal Ag2Se nanocrystals |
Type |
A1 Journal article |
Year |
1998 |
Publication |
Langmuir |
Abbreviated Journal |
Langmuir |
Volume |
14 |
Issue |
|
Pages |
1528-1531 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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 |
000072914700007 |
Publication Date |
2002-07-26 |
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 |
0743-7463;1520-5827; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.833 |
Times cited |
15 |
Open Access |
|
Notes |
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Approved |
Most recent IF: 3.833; 1998 IF: 2.813 |
Call Number |
UA @ lucian @ c:irua:25659 |
Serial |
3218 |
Permanent link to this record |
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Author |
Lenaerts, J.; Verlinden, G.; van Vaeck, L.; Gijbels, R.; Geuens, I.; Callant, P. |
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 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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 |
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 |
0743-7463;1520-5827; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.833 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.833; 2001 IF: 2.963 |
Call Number |
UA @ lucian @ c:irua:37254 |
Serial |
1108 |
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. |
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 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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. |
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 |
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 |
0743-7463;1520-5827; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.833 |
Times cited |
19 |
Open Access |
|
Notes |
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Approved |
Most recent IF: 3.833; 2011 IF: 4.186 |
Call Number |
UA @ lucian @ c:irua:88366 |
Serial |
1557 |
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. |
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 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
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 |
000290292900082 |
Publication Date |
2011-04-25 |
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 |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.833 |
Times cited |
36 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 3.833; 2011 IF: 4.186 |
Call Number |
UA @ lucian @ c:irua:88940 |
Serial |
3467 |
Permanent link to this record |
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Author |
Bertels, E.; Bruyninckx, K.; Kurttepeli; Smet, M.; Bals, S.; Goderis, B. |
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 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000343638800013 |
Publication Date |
2014-09-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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 |
Call Number |
UA @ lucian @ c:irua:121140 |
Serial |
1471 |
Permanent link to this record |
|
|
|
Author |
Galvan Moya, J.E.; Nelissen, K.; Peeters, F.M. |
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 |
Volume |
31 |
Issue |
31 |
Pages |
917-924 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000348689700005 |
Publication Date |
2014-12-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0743-7463;1520-5827; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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 |
Call Number |
c:irua:125292 |
Serial |
3243 |
Permanent link to this record |
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|
|
Author |
Stosic, D.; Mulkers, J.; Van Waeyenberge, B.; Ludermir, T.B.; Milošević, M.V. |
Title |
Paths to collapse for isolated skyrmions in few-monolayer ferromagnetic films |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
95 |
Issue |
21 |
Pages |
214418 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Magnetic skyrmions are topological spin configurations in materials with chiral Dzyaloshinskii-Moriya interaction (DMI), that are potentially useful for storing or processing information. To date, DMI has been found in few bulk materials, but can also be induced in atomically thin magnetic films in contact with surfaces with large spin-orbit interactions. Recent experiments have reported that isolated magnetic skyrmions can be stabilized even near room temperature in few-atom-thick magnetic layers sandwiched between materials that provide asymmetric spin-orbit coupling. Here we present the minimum-energy path analysis of three distinct mechanisms for the skyrmion collapse, based on ab initio input and the performed atomic-spin simulations. We focus on the stability of a skyrmion in three atomic layers of Co, either epitaxial on the Pt(111) surface or within a hybrid multilayer where DMI nontrivially varies per monolayer due to competition between different symmetry breaking from two sides of the Co film. In laterally finite systems, their constrained geometry causes poor thermal stability of the skyrmion toward collapse at the boundary, which we show to be resolved by designing the high-DMI structure within an extended film with lower or no DMI. |
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 |
|
Language |
|
Wos |
000404015500001 |
Publication Date |
2017-06-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
48 |
Open Access |
|
Notes |
This work was supported by the Research Foundation, Flanders (FWO-Vlaanderen) and Brazilian agency CNPq (Grants No. 442668/2014-7 and No. 140840/2016-8). |
Approved |
Most recent IF: 3.836 |
Call Number |
CMT @ cmt @c:irua:144865 |
Serial |
4704 |
Permanent link to this record |
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|
|
Author |
Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B. |
Title |
Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
96 |
Issue |
8 |
Pages |
085135 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes. |
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 |
000408342600003 |
Publication Date |
2017-08-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
Notes |
Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ; |
Approved |
Most recent IF: 3.836 |
Call Number |
CMT @ cmt @c:irua:145703 |
Serial |
4703 |
Permanent link to this record |
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|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
085401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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 |
000369402400008 |
Publication Date |
2016-02-01 |
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 |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
c:irua:131623 |
Serial |
4038 |
Permanent link to this record |
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Author |
Mulkers, J.; Milošević, M.V.; Van Waeyenberge, B. |
Title |
Cycloidal versus skyrmionic states in mesoscopic chiral magnets |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
214405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
When subjected to the interfacially induced Dzyaloshinskii-Moriya interaction, the ground state in thin ferromagnetic films with high perpendicular anisotropy is cycloidal. The period of this cycloidal state depends on the strength of the Dzyaloshinskii-Moriya interaction. In this work, we have studied the effect of confinement on the magnetic ground state and excited states, and we determined the phase diagram of thin strips and thin square platelets by means of micromagnetic calculations. We show that multiple cycloidal states with different periods can be stable in laterally confined films, where the period of the cycloids does not depend solely on the Dzyaloshinskii-Moriya interaction strength but also on the dimensions of the film. The more complex states comprising skyrmions are also found to be stable, though with higher energy. |
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 |
000377298600006 |
Publication Date |
2016-06-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.836 |
Call Number |
c:irua:133919 |
Serial |
4081 |
Permanent link to this record |
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|
Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
125403 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications. |
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 |
000371405000005 |
Publication Date |
2016-03-03 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
|
Notes |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
Permanent link to this record |
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|
Author |
Roy, P.; Torun, E.; de Groot, R.A. |
Title |
Effect of doping and elastic properties in (Mn,Fe)2(Si,P) |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
094110 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. |
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 |
000372712100001 |
Publication Date |
2016-03-25 |
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 |
|
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
|
Notes |
; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133192 |
Serial |
4164 |
Permanent link to this record |
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Author |
Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P. |
Title |
Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
165112 |
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
Abstract |
Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab. |
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 |
000373572700002 |
Publication Date |
2016-04-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
Notes |
; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132872 |
Serial |
4167 |
Permanent link to this record |
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Author |
Craco, L.; Carara, S.S.; da Silva Pereira, T.A.; Milošević, M.V. |
Title |
Electronic states in an atomistic carbon quantum dot patterned in graphene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
155417 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We reveal the emergence of metallicKondo clouds in an atomistic carbon quantum dot, realized as a single-atom junction in a suitably patterned graphene nanoflake. Using density functional dynamical mean-field theory (DFDMFT) we show how correlation effects lead to striking features in the electronic structure of our device, and how those are enhanced by the electron-electron interactions when graphene is patterned at the atomistic scale. Our setup provides a well-controlled environment to understand the principles behind the orbital-selective Kondo physics and the interplay between orbital and spin degrees of freedom in carbon-based nanomaterials, which indicate new pathways for spintronics in atomically patterned graphene. |
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 |
000373760900004 |
Publication Date |
2016-04-12 |
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 |
|
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
Notes |
; L.C.'s work is supported by CNPq (Proc. No. 307487/2014-8). Acknowledgment (L.C.) is also made to G. Seifert for discussions and the Department of Theoretical Chemistry at Technical University Dresden for hospitality. T.A.S.P. thanks PRONEX/CNPq/FAPEMAT 850109/2009 for financial support. M.V.M. acknowledges support from Research Foundation-Flanders (FWO), TOPBOF, and the CAPES-PVE program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133260 |
Serial |
4171 |
Permanent link to this record |
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|
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Author |
Mirzakhani, M.; Zarenia, M.; Ketabi, S.A.; da Costa, D.R.; Peeters, F.M. |
Title |
Energy levels of hybrid monolayer-bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
165410 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential. |
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 |
000373572700004 |
Publication Date |
2016-04-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
26 |
Open Access |
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO)-CNPq project between Flanders and Brazil and the Brazilian Science Without Borders program. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133261 |
Serial |
4174 |
Permanent link to this record |
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|
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Author |
da Costa; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.; Farias, G.A.; Peeters, F.M. |
Title |
Hexagonal-shaped monolayer-bilayer quantum disks in graphene : a tight-binding approach |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
94 |
Issue |
94 |
Pages |
035415 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding approach, we investigate confined states in two different hybrid monolayer-bilayer systems: (i) a hexagonal monolayer area surrounded by bilayer graphene in the presence of a perpendicularly applied electric field and (ii) a hexagonal bilayer graphene dot surrounded by monolayer graphene. The dependence of the energy levels on dot size and external magnetic field is calculated. We find that the energy spectrum for quantum dots with zigzag edges consists of states inside the gap which range from dot-localized states, edge states, to mixed states coexisting together, whereas for dots with armchair edges, only dot-localized states are observed. |
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 |
000379502200008 |
Publication Date |
2016-07-11 |
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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas No. 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation, under the process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, the Brazilian Program Science Without Borders (CsF), and the Lemann Foundation. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:134947 |
Serial |
4190 |
Permanent link to this record |
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Author |
Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
Title |
N-doped graphene : polarization effects and structural properties |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
174112 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations. |
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 |
000376245900002 |
Publication Date |
2016-05-20 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:134148 |
Serial |
4212 |
Permanent link to this record |
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Author |
Walter, A.L.; Sahin, H.; Kang, J.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Moreschini, L.; Chang, Y.J.; Peeters, F.M.; Horn, K.; Rotenberg, E.; |
Title |
New family of graphene-based organic semiconductors : an investigation of photon-induced electronic structure manipulation in half-fluorinated graphene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
075439 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of similar to 5 eV, however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half-fluorinated carbon on Sic(0001), i.e., the (6 root 3 x 6 root 3) R30 degrees C/SiC “buffer layer,” graphene on this (6 root 3 x 6 root 3) R30 degrees C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (similar to 2.5-eV band gap) and metallic regions, respectively. |
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 |
000371398000007 |
Publication Date |
2016-02-29 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
Notes |
; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Work in Erlangen was supported by the DFG through SPP 1459 “Graphene” and SFB 953 “Synthetic Carbon Allotropes” and by the ESF through the EURO-Graphene project GraphicRF. A.L.W. acknowledges support from the Max-Planck-Gesellschaft, the Donostia International Physics Centre, and the Centro de Fisica de Materiales in San Sebastian, Spain, and Brookhaven National Laboratory under US Department of Energy, Office of Science, Office of Basic Energy Sciences, Contract No. DE-SC0012704. 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-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. Y.J.C. acknowledges support from the National Research Foundation of Korea under Grant No. NRF-2014R1A1A1002868. The authors gratefully acknowledge the work of T. Seyller's group at the Institut fur Physik, Technische Universitat Chemnitz, Germany for providing the samples. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132352 |
Serial |
4213 |
Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
075111 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures. |
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 |
000369401000001 |
Publication Date |
2016-02-06 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
|
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 long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
Permanent link to this record |
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Author |
Tahir, M.; Vasilopoulos, P.; Peeters, F.M. |
Title |
Quantum magnetotransport properties of a MoS2 monolayer |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
035406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%. |
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 |
000367663500003 |
Publication Date |
2016-01-05 |
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 |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
|
Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:131093 |
Serial |
4233 |
Permanent link to this record |
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Author |
Zhao, H.J.; Wu, W.; Zhou, W.; Shi, Z.X.; Misko, V.R.; Peeters, F.M. |
Title |
Reentrant dynamics of driven pancake vortices in layered superconductors |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
94 |
Issue |
94 |
Pages |
024514 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The dynamics of driven pancake vortices in layered superconductors is studied using molecular-dynamics simulations. We found that, with increasing driving force, for strong interlayer coupling, the preexisted vortex lines either directly depin or first transform to two-dimensional (2D) pinned states before they are depinned, depending on the pinning strength. In a narrow region of pinning strengths, we found an interesting repinning process, which results in a negative differential resistance. For weak interlayer coupling, individually pinned pancake vortices first form disordered 2D flow and then transform to ordered three-dimensional (3D) flow with increasing driving force. However, for extremely strong pinning, the random pinning-induced thermal-like Langevin forces melt 3D vortex lines, which results in a persistent 2D flow in the fast-sliding regime. In the intermediate regime, the peak effect is found: With increasing driving force, the moving pancake vortices first crystallize to moving 3D vortex lines, and then these 3D vortex lines are melted, leading to the appearance of a reentrant 2D flow state. Our results are summarized in a dynamical phase diagram. |
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 |
000380097800006 |
Publication Date |
2016-07-18 |
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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
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Notes |
; We acknowledge useful discussions with C. Olson Reichhardt. This work was supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), National Natural Science Foundation of China (Grants No. NSFC-U1432135 and No. 11611140101). V.R.M. acknowledges support from the “Odysseus” program of the Flemish Government and Flemish Science Foundation (FWO-Vl), the FWO-Vl, and the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:134943 |
Serial |
4238 |
Permanent link to this record |
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Author |
Missault, N.; Vasilopoulos, P.; Peeters, F.M.; Van Duppen, B. |
Title |
Spin- and valley-dependent miniband structure and transport in silicene superlattices |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
125425 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate silicene superlattices in the presence of a tunable barrier potential U, an exchange field M, and a perpendicular electric field E-z. The resulting miniband structure depends on the spin and valley indices and on the fields M and E-z. These fields determine the minigaps and also affect the additional Dirac points brought about by the periodic potential U. In addition, we consider diffusive transport and assess its dependence on the spin and valley indices as well as on temperature. The corresponding spin and valley polarizations strongly depend on the potential U and can be made almost 100% at very low temperatures at particular values of the Fermi energy. |
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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 |
000372715800009 |
Publication Date |
2016-03-21 |
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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
49 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.), and by the Flemish Science Foundation FWO-Vl) with the “Odysseus” Program (N. M.) and with a PhD research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133194 |
Serial |
4246 |
Permanent link to this record |
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Author |
Chaves, A.; Mayers, M.Z.; Peeters, F.M.; Reichman, D.R. |
Title |
Theoretical investigation of electron-hole complexes in anisotropic two-dimensional materials |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
115314 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Trions and biexcitons in anisotropic two-dimensional materials are investigated within an effective mass theory. Explicit results are obtained for phosphorene and arsenene, materials that share features such as a direct quasiparticle gap and anisotropic conduction and valence bands. Trions are predicted to have remarkably high binding energies and an elongated electron-hole structure with a preference for alignment along the armchair direction, where the effective masses are lower. We find that biexciton binding energies are also notably large, especially for monolayer phosphorene, where they are found to be twice as large as those for typical monolayer transition metal dichalcogenides. |
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 |
000372715700001 |
Publication Date |
2016-03-25 |
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 |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
33 |
Open Access |
|
Notes |
; This work has been financially supported by CNPq, through the PRONEX/FUNCAP and Science Without Borders programs, the FWO-CNPq bilateral program between Brazil and Flanders, and the Lemann Foundation. M.Z.M. is supported by a fellowship from the National Science Foundation, under Grant No. DGE-11-44155. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:133191 |
Serial |
4262 |
Permanent link to this record |