| Records |
| 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 |
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 |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000332039900020 |
Publication Date |
2014-02-20 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606;1089-7690; |
ISBN |
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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 |
| Permanent link to this record |
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| |
| Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
| Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000175905800044 |
Publication Date |
2002-07-26 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
12 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
| Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
| Permanent link to this record |
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| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
| Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
101 |
Issue |
|
Pages |
1435-1443 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
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| ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
|
| Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
| Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
| Permanent link to this record |
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| Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
| Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
108 |
Issue |
|
Pages |
4912-4923 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000072588400025 |
Publication Date |
2002-07-26 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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| Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
| Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
| Permanent link to this record |
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| Author |
Lamoen, D.; Persson, B.N.J. |
| Title |
Adsorption of potassium and oxygen on graphite: a theoretical study |
Type |
A1 Journal article |
| Year |
1998 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
108 |
Issue |
|
Pages |
3332-3341 |
| Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000074379600032 |
Publication Date |
2002-07-26 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
91 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
| Call Number |
UA @ lucian @ c:irua:19420 |
Serial |
64 |
| Permanent link to this record |
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| Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
95 |
Issue |
|
Pages |
6530-6534 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
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Thesis |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
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Publication Date |
0000-00-00 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record |
| Impact Factor |
2.952 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
| Permanent link to this record |
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| Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
| Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
94 |
Issue |
|
Pages |
3753-3761 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
| Permanent link to this record |
