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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue (up) 5 Pages 3530-3536
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JL37200072 Publication Date 0000-00-00
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 2.952 Times cited 22 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4197 Serial 1207
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Author Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O.
Title Spectroscopy and defect identification for fluorinated carbon nanotubes Type A1 Journal article
Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 10 Issue (up) 6 Pages 920-925
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000265469200011 Publication Date 2009-03-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 14 Open Access
Notes Iuap; Fwo Approved Most recent IF: 3.075; 2009 IF: 3.453
Call Number UA @ lucian @ c:irua:77315 Serial 3073
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Author Nikolaev, A.V.; Michel, K.H.
Title Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs Type A1 Journal article
Year 2005 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 122 Issue (up) 6 Pages 064310-64314
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000226918100018 Publication Date 2005-02-02
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 11 Open Access
Notes Approved Most recent IF: 2.965; 2005 IF: 3.138
Call Number UA @ lucian @ c:irua:102740 Serial 3377
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Author 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 (up) 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 Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
Title Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 140 Issue (up) 7 Pages 074304-74309
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000332039900020 Publication Date 2014-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 30 Open Access
Notes ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:115857 Serial 1002
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Author Michel, K.H.
Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue (up) 7 Pages 5155-5162
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JR33800062 Publication Date 2002-07-26
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 2.952 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2973 Serial 2185
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Author Kandemir, A.; Peeters, F.M.; Sahin, H.
Title Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum Type A1 Journal article
Year 2018 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 149 Issue (up) 8 Pages 084707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000444035800044 Publication Date 2018-08-30
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 11 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; Approved Most recent IF: 2.965
Call Number UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 Serial 5115
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