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Author (down) Mikhailova, D.; Kuratieva, N.N.; Utsumi, Y.; Tsirlin, A.A.; Abakumov, A.M.; Schmidt, M.; Oswald, S.; Fuess, H.; Ehrenberg, H.
Title Composition-dependent charge transfer and phase separation in the V1-xRexO2 solid solution Type A1 Journal article
Year 2017 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal
Volume 46 Issue 5 Pages 1606-1617
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The substitution of vanadium in vanadium dioxide VO2 influences the critical temperatures of structural and metal-to-insulator transitions in different ways depending on the valence of the dopant. Rhenium adopts valence states between + 4 and + 7 in an octahedral oxygen surrounding and is particularly interesting in this context. Structural investigation of V1-xRexO2 solid solutions (0.01 <= x <= 0.30) between 80 and 1200 K using synchrotron X-ray powder diffraction revealed only two polymorphs that resemble VO2: the low-temperature monoclinic MoO2-type form (space group P2(1)/c), and the tetragonal rutile-like form (space group P4(2)/mnm). However, for compositions with 0.03 < x <= 0.15 a phase separation in the solid solution was observed below 1000 K upon cooling down from 1200 K, giving rise to two isostructural phases with slightly different lattice parameters. This is reflected in the appearance of two metal-toinsulator transition temperatures detected by magnetization and specific heat measurements. Comprehensive X-ray photoelectron spectroscopy studies showed that an increased amount of Re leads to a change in the Re valence state from solely Re6+ at a low doping level (<= 3 at% Re) via mixed-valence states Re4+/Re6+ for at least 0.03 < x <= 0.10, up to nearly pure Re4+ in V0.70Re0.30O2. Thus, compositions V1-xRexO2 with only one valence state of Re in the material (Re6+ or Re4+) can be obtained as a single phase, while intermediate compositions are subjected to a phase separation, presumably due to different valence states of Re.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000395442700030 Publication Date 2016-12-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0300-9246; 1477-9226; 1472-7773 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.029 Times cited 1 Open Access Not_Open_Access
Notes ; The authors are indebted to Dr G. Auffermann (Max Planck Institute for Chemical Physics of Solids, Dresden, Germany) for performing the ICP-OES analyses. This research has received a partial funding from the BMBF, project grant number 03SF0477B (DESIREE). AT acknowledges financial support from Federal Ministry for Education and Research under Sofja Kovalevksaya Award of Alexander von Humboldt Foundation. AMA is grateful to the Russian Science Foundation (grant 14-13-00680) for financial support. ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:142580 Serial 4642
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Author (down) Mikhailova, D.; Karakulina, O.M.; Batuk, D.; Hadermann, J.; Abakumov, A.M.; Herklotz, M.; Tsirlin, A.A.; Oswald, S.; Giebeler, L.; Schmidt, M.; Eckert, J.; Knapp, M.; Ehrenberg, H.
Title Layered-to-Tunnel Structure Transformation and Oxygen Redox Chemistry in LiRhO2upon Li Extraction and Insertion Type A1 Journal article
Year 2016 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 55 Issue 55 Pages 7079-7089
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Layered Li(M,Li)O2 (where M is a transition metal) ordered rock-salt-type structures are used in advanced metal-ion batteries as one of the best hosts for the reversible intercalation of Li ions. Besides the conventional redox reaction involving oxidation/reduction of the M cation upon Li extraction/insertion, creating oxygen-located holes because of the partial oxygen oxidation increases capacity while maintaining the oxidized oxygen species in the lattice through high covalency of the M–O bonding. Typical degradation mechanism of the Li(M,Li)O2 electrodes involves partially irreversible M cation migration toward the Li positions, resulting in gradual capacity/voltage fade. Here, using LiRhO2 as a model system (isostructural and isoelectronic to LiCoO2), for the first time, we demonstrate an intimate coupling between the oxygen redox and M cation migration. A formation of the oxidized oxygen species upon electrochemical Li extraction coincides with transformation of the layered Li1–xRhO2 structure into the γ-MnO2-type rutile–ramsdellite intergrowth LiyRh3O6 structure with rutile-like [1 × 1] channels along with bigger ramsdellite-like [2 × 1] tunnels through massive and concerted Rh migration toward the empty positions in the Li layers. The oxidized oxygen dimers with the O–O distances as short as 2.26 Å are stabilized in this structure via the local Rh–O configuration reminiscent to that in the μ-peroxo-μ-hydroxo Rh complexes. The LiyRh3O6 structure is remarkably stable upon electrochemical cycling illustrating that proper structural implementation of the oxidized oxygen species can open a pathway toward deliberate employment of the anion redox chemistry in high-capacity/high-voltage positive electrodes for metal-ion batteries. Upon chemical or electrochemical oxidation, layered LiRhO2 shows a unique structural transformation that involves both cation migration and oxidation of oxygen resulting in a stable tunnel-like rutile−ramsdellite intergrowth LiyRh3O6 structure. This structure demonstrates excellent performance with the steady and reversible capacity of ∼200 mAh/g. The stability of LiyRh3O6 is rooted in the accommodation of partially oxidized oxygen species through the formation of short O−O distances that are compatible with the connectivity of RhO6 octahedra.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000380181400035 Publication Date 2016-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 12 Open Access
Notes Bundesministerium fur Bildung und Forschung, 03SF0477B ; Fonds Wetenschappelijk Onderzoek, G040116N ; Approved Most recent IF: 4.857
Call Number EMAT @ emat @ c:irua:140848 Serial 4424
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Author (down) Mijin, S.D.; Baum, A.; Bekaert, J.; Solajic, A.; Pesic, J.; Liu, Y.; He, G.; Milošević, M.V.; Petrovic, C.; Popovic, Z., V; Hackl, R.; Lazarevic, N.
Title Probing charge density wave phases and the Mott transition in 1T-TaS₂I by inelastic light scattering Type A1 Journal article
Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 103 Issue 24 Pages 245133
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in 1T-TaS2 single crystals, supported by ab initio calculations. Our analysis of the spectra within the low-temperature commensurate (C-CDW) regime shows P (3) over bar symmetry of the system, thus excluding the previously proposed triclinic stacking of the “star-of-David” structure, and promoting trigonal or hexagonal stacking instead. The spectra of the high-temperature incommensurate (IC-CDW) phase directly project the phonon density of states due to the breaking of the translational invariance, supplemented by sizable electron-phonon coupling. Between 200 and 352 K, our Raman spectra show contributions from both the IC-CDW and the C-CDW phases, indicating their coexistence in the so-called nearly commensurate (NC-CDW) phase. The temperature dependence of the symmetry-resolved Raman conductivity indicates the stepwise reduction of the density of states in the CDW phases, followed by a Mott transition within the C-CDW phase. We determine the size of the Mott gap to be Omega(gap) approximate to 170-190 meV, and track its temperature dependence.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000664450500002 Publication Date 2021-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:179664 Serial 7015
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Author (down) Mihucz, V.G.; Varga, Z.; Tatár, E.; Virág, I.; Van Grieken, R.; Koleszár, Z.; Záray, G.
Title Redistribution of uranium and thorium by soil/plant interaction in a recultivated mining area Type A1 Journal article
Year 2008 Publication Microchemical journal Abbreviated Journal
Volume 90 Issue 1 Pages 44-49
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract During the recultivation of the uranium mining area of Kõvágószõlõs (Hungary), the tailings were covered with clay and loess soil layers having a thickness of 30 cm and 100 cm, respectively. In the loess covering layer, acacia (Robinia pseudoacacia), poplars (Populus × albus, Populus × canescens), oak (Quercus pubescens), silver tree (Eleagnus angustifolia) were planted between 1996 and 2004. In order to establish the extent of the uranium and thorium transport from the sludge to the leaves by uptake and translocation processes through roots with a length higher than 1.3 m results in a remarkable redistribution of these pollutants, a gray poplar tree, growing spontaneously in the last uncovered tailing, being selected as reference tree. The U and Th concentrations in the leaves of the above-mentioned trees, in the covering layers as well as in the original sludge were determined by inductively coupled plasma sector field mass spectrometry (ICP-SF-MS). Generally, the Th concentration of the soils was about 4 times higher than that of uranium, while uranium concentration was about 10130 times higher than that of thorium in the leaf samples and its concentration ranged from 28 to 1045 ng g− 1, the last value belonging to the poplar tree growing on the last uncovered tailing. In order to assume the mobility and bioavailability of uranium if the dry leaves fall down, the uranium species in the leaves of the poplar tree growing in the uncovered reservoir were determined applying ultrasound-assisted extraction with distilled water and ammonium acetate as well as high performance liquid chromatographic (HPLC)-ICP-SF-MS technique. About 20% of total uranium could be extracted in form of uranyl cations and a presumably negatively charged uranium compound. Estimations revealed that the annual increment of U in the soil surface layer due to the dead fallen leaves in case of the investigated gray poplar (Populus × canescens) is about 1.2%.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000258744000008 Publication Date 2008-03-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-265x; 0026-265x 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:70717 Serial 8464
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Author (down) Mihailova, D.; Grozeva, M.; Bogaerts, A.; Gijbels, R.; Sabotinov, N.
Title Longitudinal hollow cathode copper ion laser: optimization of excitation and geometry Type P3 Proceeding
Year 2003 Publication Abbreviated Journal
Volume Issue Pages 49-53
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Spie Place of Publication Bellingham, Wash. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:82301 Serial 1842
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Author (down) Mihailescu, I.N.; Gyorgy, E.; Marin, G.; Popescu, M.; Teodorescu, V.S.; van Landuyt, J.; Grivas, C.; Hatziapostolou, A.
Title Crystalline structure of very hard tungsten carbide thin films obtained by reactive pulsed laser deposition Type A1 Journal article
Year 1999 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A
Volume 17 Issue 1 Pages 249-255
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000078136300038 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0734-2101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.374 Times cited 8 Open Access
Notes Approved Most recent IF: 1.374; 1999 IF: 1.742
Call Number UA @ lucian @ c:irua:29689 Serial 581
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Author (down) Migoun, A.; Cenian, A.; Chernukho, A.; Bogaerts, A.; Gijbels, R.; Leys, C.
Title Ionization density in hydrocarbon flames: numerical modelling Type P3 Proceeding
Year 2004 Publication Abbreviated Journal
Volume Issue Pages 130-133
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:82306 Serial 1747
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Author (down) Miglio, A.; Saniz, R.; Waroquiers, D.; Stankovski, M.; Giantomassi, M.; Hautier, G.; Rignanese, G.-M.; Gonze, X.
Title Computed electronic and optical properties of SnO2 under compressive stress Type A1 Journal article
Year 2014 Publication Optical materials Abbreviated Journal Opt Mater
Volume 38 Issue Pages 161-166
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (OFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation. (C) 2014 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000346228800028 Publication Date 2014-11-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-3467; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.238 Times cited 6 Open Access
Notes ; This work was supported by the FRS-FNRS through a FRIA grant (D.W.) and a FNRS grant (G.H.). This work was also supported by the IWT Project Number 080023 (ISIMADE), the Region Wallonne through WALL-ETSF project Number 816849, the EU-FP7 HT4TCOS Grant No. PCIG11-GA-2912-321988, the FRS-FNRS through contracts FRFC Number 2.4.589.09.F and AIXPHO (PDR Grant T-0238.13). The authors would like to thank Yann Pouillon and Jean-Michel Beuken for their valuable technical support and help with the test and build system of ABINIT. Computational resources have been provided by the supercomputing facilities of the Universite catholique de Louvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles (CECI) funded by the Fonds de la Recherche Scientifique de Belgique (FRS-FNRS) under Grant No. 2.5020.11. ; Approved Most recent IF: 2.238; 2014 IF: 1.981
Call Number UA @ lucian @ c:irua:122747 Serial 460
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Author (down) Michotte, S.; Mátéfi-Tempfli, S.; Piraux, L.; Vodolazov, D.Y.; Peeters, F.M.
Title Condition for the occurrence of phase slip centers in superconducting nanowires under applied current or voltage Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 69 Issue Pages 094512,1-12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000220812800111 Publication Date 2004-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 61 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:69383 Serial 475
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Author (down) Michielsen, I.; Uytdenhouwen, Y.; Pype, J.; Michielsen, B.; Mertens, J.; Reniers, F.; Meynen, V.; Bogaerts, A.
Title CO 2 dissociation in a packed bed DBD reactor: First steps towards a better understanding of plasma catalysis Type A1 Journal article
Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 326 Issue 326 Pages 477-488
Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is gaining increasing interest for CO2 conversion, but the interaction between the plasma and catalyst is still poorly understood. This is caused by limited systematic materials research, since most works combine a plasma with commercial supported catalysts and packings. In the present paper, we study the influence of specific material and reactor properties, as well as reactor/bead configuration, on the conversion and energy efficiency of CO2 dissociation in a packed bed dielectric barrier discharge (DBD) reactor. Of the various packing materials investigated, BaTiO3 yields the highest conversion and energy efficiency, i.e., 25% and 4.5%.

Our results show that, when evaluating the influence of catalysts, the impact of the packing (support) material itself cannot be neglected, since it can largely affect the conversion and energy efficiency. This shows the large potential for further improvement of packed bed plasma reactors for CO2 conversion and other chemical conversion reactions by adjusting both packing (support) properties and catalytically active sites. Moreover, we clearly prove that comparison of results obtained in different reactor setups should be done with care, since there is a large effect of the reactor setup and reactor/bead configuration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000406137200047 Publication Date 2017-06-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 49 Open Access OpenAccess
Notes This research was carried out with financial support of the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for both I. Michielsen (IWT-141093) and J. Pype (IWT-131229) and of the Walloon region through the excellence programme FLYCOAT (nr. 1318147) for the profilometry measurements. The authors also acknowledge financial support from an IOF-SBO project from the University of Antwerp and from the Fund for Scientific Research (FWO; grant number: G.0254.14 N). This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions – Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). The authors would also like to thank Koen Van Laer for the discussions on this manuscript. Approved Most recent IF: 6.216
Call Number PLASMANT @ plasmant @ c:irua:144802 Serial 4626
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Author (down) Michielsen, I.; Uytdenhouwen, Y.; Bogaerts, A.; Meynen, V.
Title Altering conversion and product selectivity of dry reforming of methane in a dielectric barrier discharge by changing the dielectric packing material Type A1 Journal article
Year 2019 Publication Catalysts Abbreviated Journal Catalysts
Volume 9 Issue 1 Pages 51
Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We studied the influence of dense, spherical packing materials, with different chemical compositions, on the dry reforming of methane (DRM) in a dielectric barrier discharge (DBD) reactor. Although not catalytically activated, a vast effect on the conversion and product selectivity could already be observed, an influence which is often neglected when catalytically activated plasma packing materials are being studied. The alpha-Al2O3 packing material of 2.0-2.24 mm size yields the highest total conversion (28%), as well as CO2 (23%) and CH4 (33%) conversion and a high product fraction towards CO (similar to 70%) and ethane (similar to 14%), together with an enhanced CO/H-2 ratio of 9 in a 4.5 mm gap DBD at 60 W and 23 kHz. gamma-Al2O3 is only slightly less active in total conversion (22%) but is even more selective in products formed than alpha-Al2O3 BaTiO3 produces substantially more oxygenated products than the other packing materials but is the least selective in product fractions and has a clear negative impact on CO2 conversion upon addition of CH4. Interestingly, when comparing to pure CO2 splitting and when evaluating differences in products formed, significantly different trends are obtained for the packing materials, indicating a complex impact of the presence of CH4 and the specific nature of the packing materials on the DRM process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459732000051 Publication Date 2019-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 3.082 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.082
Call Number UA @ admin @ c:irua:158666 Serial 5268
Permanent link to this record
 
 
Author (down) Michielsen, I.
Title Plasma catalysis : study of packing materials on CO2 reforming in a DBD reactor Type Doctoral thesis
Year 2019 Publication Abbreviated Journal
Volume Issue Pages 215 p.
Keywords Doctoral thesis; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:160087 Serial 5278
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Author (down) Michielsen, B.; Verlackt, C.; van der Veken, B.J.; Herrebout, W.A.
Title C-H\cdots X (X = S, P) hydrogen bonding : the complexes of halothane with dimethyl sulfide and trimethylphosphine Type A1 Journal article
Year 2012 Publication Journal Of Molecular Structure Abbreviated Journal J Mol Struct
Volume 1023 Issue Pages 90-95
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract The formation of CH⋯S and CH⋯P hydrogen bonded complexes of halothane, CHBrClCF3, with dimethyl sulfide(-d6) and trimethylphosphine(-d9) have been studied in solutions of liquid krypton using infrared and Raman spectroscopy. In the 1:1 complexes, the halothane CH stretching mode is found to be red-shifted by 43 cm−1 in the dimethyl sulfide complex, and by 63 cm−1 in the trimethylphosphine complex. The complexation enthalpies were derived and amount to −10.7(2) and −11.2(2) kJ mol−1 for the respective complexes. The experiments were supported by ab initio calculations and Monte Carlo simulations. The obtained data for the CH⋯S and CH⋯P hydrogen bonds is compared to that of corresponding CH⋯O and CH⋯N hydrogen bonds.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000308971900017 Publication Date 2012-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2860; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.753 Times cited 21 Open Access
Notes Approved Most recent IF: 1.753; 2012 IF: 1.404
Call Number UA @ lucian @ c:irua:100917 Serial 3519
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Author (down) Michiels, R.; Engelmann, Y.; Bogaerts, A.
Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 124 Issue 47 Pages 25859-25872
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)
Abstract We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595545800023 Publication Date 2020-11-25
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 Open Access Not_Open_Access: Available from 15.07.2021
Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443
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Author (down) Michel, K.H.; Verberck, B.; Nikolaev, A.V.
Title Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes Type A1 Journal article
Year 2005 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 95 Issue 18 Pages 185506-185506,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000232887400041 Publication Date 2005-10-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 40 Open Access
Notes Approved Most recent IF: 8.462; 2005 IF: 7.489
Call Number UA @ lucian @ c:irua:94717 Serial 127
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Author (down) Michel, K.H.; Verberck, B.; Nikolaev, A.V.
Title Nanotube field and one-dimensional fluctuations of C60 molecules in carbon nanotubes Type A1 Journal article
Year 2005 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 48 Issue 1 Pages 113-124
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000233998600016 Publication Date 2005-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 25 Open Access
Notes Approved Most recent IF: 1.461; 2005 IF: 1.720
Call Number UA @ lucian @ c:irua:56408 Serial 2279
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Author (down) Michel, K.H.; Verberck, B.; Nikolaev, A.
Title Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii Type A1 Journal article
Year 2005 Publication AIP conference proceedings Abbreviated Journal
Volume 786 Issue Pages 69-72
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering.
Address
Corporate Author Thesis
Publisher Amer inst physics Place of Publication Melville Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0094-243x ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:94738 Serial 1993
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Author (down) Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 126 Issue 6 Pages 064304,1-15
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000244250200008 Publication Date 2007-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 14 Open Access
Notes Approved Most recent IF: 2.965; 2007 IF: 3.044
Call Number UA @ lucian @ c:irua:63628 Serial 3381
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Author (down) Michel, K.H.; Verberck, B.
Title Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue 11 Pages 115328-115328,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000288783700005 Publication Date 2011-03-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 82 Open Access
Notes ; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:89602 Serial 2603
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Author (down) Michel, K.H.; Verberck, B.
Title Rigid-plane phonons in layered crystals Type A1 Journal article
Year 2012 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 249 Issue 12 Pages 2604-2607
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000312215300072 Publication Date 2012-11-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 1 Open Access
Notes ; This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; Approved Most recent IF: 1.674; 2012 IF: 1.489
Call Number UA @ lucian @ c:irua:105992 Serial 2907
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Author (down) Michel, K.H.; Verberck, B.
Title Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride Type A1 Journal article
Year 2009 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 246 Issue 11/12 Pages 2802-2805
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000272904100091 Publication Date 2009-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 10 Open Access
Notes Approved Most recent IF: 1.674; 2009 IF: 1.150
Call Number UA @ lucian @ c:irua:80673 Serial 3609
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Author (down) Michel, K.H.; Verberck, B.
Title Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue 22 Pages 224301,1-224301,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000273228500045 Publication Date 2009-12-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 96 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:80576 Serial 3616
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Author (down) Michel, K.H.; Verberck, B.
Title Theory of phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride Type A1 Journal article
Year 2011 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 248 Issue 11 Pages 2720-2723
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000297517100069 Publication Date 2011-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 13 Open Access
Notes ; Discussions with G. Heger, B. Partoens and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; Approved Most recent IF: 1.674; 2011 IF: 1.316
Call Number UA @ lucian @ c:irua:94034 Serial 3618
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Author (down) Michel, K.H.; Verberck, B.
Title Theory of rigid-plane phonon modes in layered crystals Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 9 Pages 094303-094303,11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000301646000006 Publication Date 2012-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 38 Open Access
Notes ; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97787 Serial 3619
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Author (down) Michel, K.H.; Verberck, B.
Title Theory of the elastic constants of graphite and graphene Type A1 Journal article
Year 2008 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 245 Issue 10 Pages 2177-2180
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000260581800066 Publication Date 2008-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 47 Open Access
Notes Approved Most recent IF: 1.674; 2008 IF: 1.166
Call Number UA @ lucian @ c:irua:75660 Serial 3621
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Author (down) Michel, K.H.; Verberck, B.
Title Theory of the evolution of phonon spectra and elastic constants from graphene to graphite Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 8 Pages 085424,1-085424,17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000259406900106 Publication Date 2008-08-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 72 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76527 Serial 3622
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Author (down) Michel, K.H.; Scuracchio, P.; Peeters, F.M.
Title Sound waves and flexural mode dynamics in two-dimensional crystals Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 9 Pages 094302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000409246200003 Publication Date 2017-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 6 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:145630 Serial 4751
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Author (down) Michel, K.H.; Nikolaev, A.V.; Verberck, B.
Title Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs Type H1 Book chapter
Year 2001 Publication Abbreviated Journal
Volume Issue Pages
Keywords H1 Book chapter; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication s.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume 462-465 Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:36883 Serial 3614
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Author (down) Michel, K.H.; Nikolaev, A.V.
Title Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 85 Issue Pages 3197-3200
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000089807800033 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 16 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:34339 Serial 3615
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Author (down) Michel, K.H.; Neek-Amal, M.; Peeters, F.M.
Title Static flexural modes and piezoelectricity in 2D and layered crystals Type A1 Journal article
Year 2016 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 253 Issue 253 Pages 2311-2315
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000390339000002 Publication Date 2016-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 5 Open Access
Notes ; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 1.674
Call Number UA @ lucian @ c:irua:140309 Serial 4462
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