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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 (up)
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.
Address
Corporate Author Thesis
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
Permanent link to this record
 
 
Author Van Tendeloo, G.; van Heurck, C.; van Landuyt, J.; Amelinckx, S.; Verheijen, M.A.; van Loosdrecht, P.H.M.; Meijer, G.
Title Phase transitions in C60 and the related microstructure: a study by electron diffraction and electron microscopy Type A1 Journal article
Year 1992 Publication Journal of physical chemistry Abbreviated Journal (up)
Volume 96 Issue Pages 7424-7430
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1992JM58600054 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 33 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4101 Serial 2594
Permanent link to this record
 
 
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 (up)
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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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000440956500020 Publication Date 2018-07-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
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
Permanent link to this record
 
 
Author Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P.
Title Unveiling the electronic structure of pseudotetragonal WO₃ thin films Type A1 Journal article
Year 2023 Publication The journal of physical chemistry letters Abbreviated Journal (up)
Volume 14 Issue 32 Pages 7208-7214
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001044522400001 Publication Date 2023-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7; 2023 IF: 9.353
Call Number UA @ admin @ c:irua:198391 Serial 8951
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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 (up)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000971346700001 Publication Date 2023-03-14
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 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 (up)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000991752700001 Publication Date 2023-05-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
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
Permanent link to this record
 
 
Author Nematollahi, P.; Neyts, E.C.
Title Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction Type A1 Journal article
Year 2022 Publication Journal Of Physical Chemistry A Abbreviated Journal (up) J Phys Chem A
Volume 126 Issue 20 Pages 3080-3089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000804119800003 Publication Date 2022-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1089-5639; 1520-5215 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.9 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.9
Call Number UA @ admin @ c:irua:189023 Serial 7146
Permanent link to this record
 
 
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 (up) 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.
Address
Corporate Author Thesis
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 (up) 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)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000224164000003 Publication Date 2004-09-09
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 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
Permanent link to this record
 
 
Author Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C.
Title Approaches to calculation of exciton interaction energies for a molecular dimer Type A1 Journal article
Year 2004 Publication Journal Of Physical Chemistry B Abbreviated Journal (up) J Phys Chem B
Volume 108 Issue Pages 19155-19162
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000225695100015 Publication Date 2004-12-09
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 35 Open Access
Notes Approved Most recent IF: 3.177; 2004 IF: 3.834
Call Number UA @ lucian @ c:irua:50259 Serial 147
Permanent link to this record
 
 
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 (up) J Phys Chem B
Volume 110 Issue 9 Pages 4030-4038
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000235944500033 Publication Date 2006-03-02
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 234 Open Access
Notes Approved Most recent IF: 3.177; 2006 IF: 4.115
Call Number UA @ lucian @ c:irua:56988 Serial 1540
Permanent link to this record
 
 
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 (up) 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)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000185401900013 Publication Date 2003-09-18
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 134 Open Access
Notes Approved Most recent IF: 3.177; 2003 IF: 3.679
Call Number UA @ lucian @ c:irua:46264 Serial 1643
Permanent link to this record
 
 
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 (up) 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)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000237451300042 Publication Date 2006-05-04
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 109 Open Access
Notes Approved Most recent IF: 3.177; 2006 IF: 4.115
Call Number UA @ lucian @ c:irua:58264 Serial 1738
Permanent link to this record
 
 
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 (up) 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)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000175356900019 Publication Date 2002-07-26
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 23 Open Access
Notes Approved Most recent IF: 3.177; 2002 IF: 3.611
Call Number UA @ lucian @ c:irua:46279 Serial 1811
Permanent link to this record
 
 
Author Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Meskin, P.E.; Churagulov, B.R.; Bouchard, M.; Colbeau-Justin, C.; Lebedev, O.I.; Van Tendeloo, G.; Yoshimura, M.
Title Structural, textural, and electronic properties of a nanosized mesoporous ZnxTi1-xO2-x solid solution prepared by a supercritical drying route Type A1 Journal article
Year 2005 Publication Journal of physical chemistry B Abbreviated Journal (up) J Phys Chem B
Volume 109 Issue 43 Pages 20303-20309
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000232959800037 Publication Date 2005-10-27
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 34 Open Access
Notes Approved Most recent IF: 3.177; 2005 IF: 4.033
Call Number UA @ lucian @ c:irua:54886 Serial 3264
Permanent link to this record
 
 
Author Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A.
Title Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry B Abbreviated Journal (up) J Phys Chem B
Volume 124 Issue 6 Pages 1082-1089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000512222500015 Publication Date 2020-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited Open Access
Notes We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. Approved Most recent IF: 3.3; 2020 IF: 3.177
Call Number PLASMANT @ plasmant @c:irua:166488 Serial 6340
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 (up) 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 (up) 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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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
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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 (up) 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 (up) 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.
Address
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 (up) 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).
Address
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 (up) 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.
Address
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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