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| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Accurate ab initio quartic force fields and thermochemistry of FNO and CINO | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of physical chemistry | Abbreviated Journal | |
| Volume | 98 | Issue | 44 | Pages | 11394-11400 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | A1994PP89400022 | Publication Date | 2005-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3654;1541-5740; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
Times cited | 21 | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12310 | Serial | 44 | ||
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| Author | Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. | ||||
| Title | Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications | Type | A1 Journal article | ||
| Year | 2018 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
| Volume | 9 | Issue | 15 | Pages | 4267-4274 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C). | ||||
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| Language | Wos | 000440956500020 | Publication Date | 2018-07-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:193765 | Serial | 7779 | ||
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| Author | Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
| Title | A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions | Type | A1 Journal article | ||
| Year | 2003 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 107 | Issue | 16 | Pages | 3690-3696 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
| Abstract | An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000182350200005 | Publication Date | 2003-04-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2003 IF: 3.679 | |||
| Call Number | UA @ lucian @ c:irua:103300 | Serial | 24 | ||
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| Author | Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. | ||||
| Title | Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity | Type | A1 Journal article | ||
| Year | 2004 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 108 | Issue | Pages | 13905-13912 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000224164000003 | Publication Date | 2004-09-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 13 | Open Access | |
| Notes | Fwo; Iuap P5/01 | Approved | Most recent IF: 3.177; 2004 IF: 3.834 | ||
| Call Number | UA @ lucian @ c:irua:49014 | Serial | 92 | ||
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| Author | Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M. | ||||
| Title | Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide | Type | A1 Journal article | ||
| Year | 2006 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 110 | Issue | 9 | Pages | 4030-4038 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000235944500033 | Publication Date | 2006-03-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 234 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2006 IF: 4.115 | |||
| Call Number | UA @ lucian @ c:irua:56988 | Serial | 1540 | ||
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| Author | Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M. | ||||
| Title | The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent | Type | A1 Journal article | ||
| Year | 2003 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 107 | Issue | Pages | 10405-10411 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000185401900013 | Publication Date | 2003-09-18 | |
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| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 134 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2003 IF: 3.679 | |||
| Call Number | UA @ lucian @ c:irua:46264 | Serial | 1643 | ||
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| Author | Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F. | ||||
| Title | Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials | Type | A1 Journal article | ||
| Year | 2006 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 110 | Issue | 18 | Pages | 9183-9187 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000237451300042 | Publication Date | 2006-05-04 | |
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| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 109 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2006 IF: 4.115 | |||
| Call Number | UA @ lucian @ c:irua:58264 | Serial | 1738 | ||
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| Author | Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
| Title | Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials | Type | A1 Journal article | ||
| Year | 2002 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 106 | Issue | Pages | 4470-4476 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000175356900019 | Publication Date | 2002-07-26 | |
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| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 23 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2002 IF: 3.611 | |||
| Call Number | UA @ lucian @ c:irua:46279 | Serial | 1811 | ||
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| Author | Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D. | ||||
| Title | Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties | Type | A1 Journal article | ||
| Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 126 | Issue | 3 | Pages | 1513-1522 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
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| Language | Wos | 000744909200001 | Publication Date | 2022-01-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | 12 | Open Access | OpenAccess |
| Notes | H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB | Approved | Most recent IF: 3.7 | ||
| Call Number | EMAT @ emat @c:irua:185454 | Serial | 6953 | ||
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| Author | dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. | ||||
| Title | Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging | Type | A1 Journal article | ||
| Year | 2022 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 126 | Issue | 45 | Pages | 19519-19531 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. | ||||
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| Language | Wos | 000883021700001 | Publication Date | 2022-11-04 | |
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| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | 10 | Open Access | Not_Open_Access |
| Notes | The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . | Approved | Most recent IF: 3.7 | ||
| Call Number | UA @ admin @ c:irua:192104 | Serial | 7311 | ||
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| Author | Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. | ||||
| Title | Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics | Type | A1 Journal article | ||
| Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
| Volume | 127 | Issue | 11 | Pages | 5395-5407 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. | ||||
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| Language | Wos | 000971346700001 | Publication Date | 2023-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:196071 | Serial | 8525 | ||
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| Author | Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S. | ||||
| Title | Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets | Type | A1 Journal article | ||
| Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
| Volume | 127 | Issue | 20 | Pages | 9725-9734 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies. | ||||
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| Language | Wos | 000991752700001 | Publication Date | 2023-05-25 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | 2 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:196971 | Serial | 8793 | ||
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| Author | Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. | ||||
| Title | Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue | 48 | Pages | 23400-23411 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. | ||||
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| Language | Wos | 001116862000001 | Publication Date | 2023-12-07 | |
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:202124 | Serial | 8985 | ||
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| Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
| Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue | 47 | Pages | 23023-23033 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001111637100001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
| Permanent link to this record | |||||
| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor |
3.7 | Times cited | Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
| Permanent link to this record | |||||
| Author | Huygh, S.; Neyts, E.C. | ||||
| Title | Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies | Type | A1 Journal article | ||
| Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 119 | Issue | 119 | Pages | 4908-4921 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000350840700052 | Publication Date | 2015-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | |||
| Call Number | c:irua:124909 | Serial | 63 | ||
| Permanent link to this record | |||||
| Author | Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. | ||||
| Title | Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 38 | Pages | 19442-19453 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000330162500022 | Publication Date | 2013-08-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 6 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | |||
| Call Number | UA @ lucian @ c:irua:114855 | Serial | 170 | ||
| Permanent link to this record | |||||
| Author | Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A. | ||||
| Title | Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study | Type | A1 Journal article | ||
| Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 119 | Issue | 119 | Pages | 6592-6603 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000351970800015 | Publication Date | 2015-03-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 10 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | |||
| Call Number | c:irua:125544 | Serial | 171 | ||
| Permanent link to this record | |||||
| Author | Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P. | ||||
| Title | Atomic oxygen functionalization of vertically aligned carbon nanotubes | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 42 | Pages | 20412-20418 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000296205600009 | Publication Date | 2011-10-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 31 | Open Access | |
| Notes | Iap | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | ||
| Call Number | UA @ lucian @ c:irua:91890 | Serial | 174 | ||
| Permanent link to this record | |||||
| Author | Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. | ||||
| Title | Boron nitride mono layer : a strain-tunable nanosensor | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 25 | Pages | 13261-13267 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000321236400041 | Publication Date | 2013-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 38 | Open Access | |
| Notes | ; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | ||
| Call Number | UA @ lucian @ c:irua:109829 | Serial | 249 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. | ||||
| Title | Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 50 | Pages | 24839-24848 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000297947700050 | Publication Date | 2011-11-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 36 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | |||
| Call Number | UA @ lucian @ c:irua:94303 | Serial | 273 | ||
| Permanent link to this record | |||||
| Author | Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A. | ||||
| Title | Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 8 | Pages | 3890-3900 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000332188100004 | Publication Date | 2014-02-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 57 | Open Access | |
| Notes | Fwo | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | ||
| Call Number | UA @ lucian @ c:irua:115571 | Serial | 352 | ||
| Permanent link to this record | |||||
| Author | Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A. | ||||
| Title | Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation | Type | A1 Journal article | ||
| Year | 2010 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 114 | Issue | 12 | Pages | 5652-5660 |
| Keywords | A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000275855600044 | Publication Date | 2010-01-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 2 | Open Access | |
| Notes | ; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ; | Approved | Most recent IF: 4.536; 2010 IF: 4.524 | ||
| Call Number | UA @ lucian @ c:irua:81391 | Serial | 402 | ||
| Permanent link to this record | |||||
| Author | de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M. | ||||
| Title | Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue | 7 | Pages | 4399-4407 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000301156500007 | Publication Date | 2012-01-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 44 | Open Access | |
| Notes | ; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | ||
| Call Number | UA @ lucian @ c:irua:113045 | Serial | 482 | ||
| Permanent link to this record | |||||
| Author | Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.; | ||||
| Title | Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 47 | Pages | 27201-27209 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000345722400003 | Publication Date | 2014-11-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | |||
| Call Number | UA @ lucian @ c:irua:121332 | Serial | 801 | ||
| Permanent link to this record | |||||
| Author | Ao, Z.M.; Peeters, F.M. | ||||
| Title | Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene | Type | A1 Journal article | ||
| Year | 2010 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 114 | Issue | 34 | Pages | 14503-14509 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000281129100027 | Publication Date | 2010-08-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 110 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ; | Approved | Most recent IF: 4.536; 2010 IF: 4.524 | ||
| Call Number | UA @ lucian @ c:irua:84588 | Serial | 882 | ||
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| Author | Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G. | ||||
| Title | Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness | Type | A1 Journal article | ||
| Year | 2008 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 112 | Issue | 29 | Pages | 10982-10987 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000257724100057 | Publication Date | 2008-06-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 35 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2008 IF: 3.396 | |||
| Call Number | UA @ lucian @ c:irua:76440 | Serial | 1067 | ||
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| Author | Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
| Title | First-principles investigation of bilayer fluorographene | Type | A1 Journal article | ||
| Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 116 | Issue | 36 | Pages | 19240-19245 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000308631300022 | Publication Date | 2012-08-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 39 | Open Access | |
| Notes | ; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | ||
| Call Number | UA @ lucian @ c:irua:101842 | Serial | 1211 | ||
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| Author | Tinck, S.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Fluorinesilicon surface reactions during cryogenic and near room temperature etching | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 118 | Issue | 51 | Pages | 30315-30324 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000347360200101 | Publication Date | 2014-11-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2014 IF: 4.772 | |||
| Call Number | UA @ lucian @ c:irua:122957 | Serial | 1239 | ||
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| Author | Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. | ||||
| Title | Graphane- and fluorographene-based quantum dots | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 117 | Issue | 31 | Pages | 16242-16247 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000323082300046 | Publication Date | 2013-07-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 14 | Open Access | |
| Notes | FWO; GOW; Hercules | Approved | Most recent IF: 4.536; 2013 IF: 4.835 | ||
| Call Number | UA @ lucian @ c:irua:109457 | Serial | 1367 | ||
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