| Records |
| Author |
Copley, J.R.D.; Michel, K.H. |
| Title |
Neutron and X-ray scattering cross sections of orientationally disordered solid C60 |
Type |
A1 Journal article |
| Year |
1993 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
5 |
Issue |
|
Pages |
4353-4370 |
Keywords  |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
A1993LK74100008 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.346 |
Times cited |
34 |
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:5778 |
Serial |
2297 |
| Permanent link to this record |
| |
|
| |
| Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
| Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000321236400041 |
Publication Date |
2013-06-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
| Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
| Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
| Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000259645200003 |
Publication Date |
2008-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
| Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
| Permanent link to this record |
| |
|
| |
| Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
| Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
| Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000220551600040 |
Publication Date |
2004-03-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.35 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
| Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D. |
| Title |
Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 |
Type |
A3 Journal article |
| Year |
1997 |
Publication |
Zeitschrift für Physik: B: condensed matter and quanta |
Abbreviated Journal |
|
| Volume |
103 |
Issue |
|
Pages |
369-376 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
A1997XL52100005 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0340-224x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
21 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:21181 |
Serial |
2517 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
| Title |
Phase transitions in AC60 (A=Rb, Cs) fullerides |
Type |
A3 Journal article |
| Year |
1997 |
Publication |
Recent advances in the chemistry and physics of fullerenes and related materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
|
Pages |
450-460 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
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Place of Publication |
|
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:21182 |
Serial |
2596 |
| Permanent link to this record |
| |
|
| |
| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
| Year |
1994 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
183-202 |
| Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
s.l. |
Editor |
|
| Language |
|
Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
|
| Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
| Permanent link to this record |
| |
|
| |
| Author |
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 |
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| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Michel, K.H.; Copley, J.R.D. |
| Title |
Orientation fluctuations, diffuse scattering and orientational order in solid C60 |
Type |
H3 Book chapter |
| Year |
1996 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
381-384 |
| Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
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Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
| Call Number |
UA @ lucian @ c:irua:16358 |
Serial |
2512 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. |
| Title |
Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides |
Type |
H3 Book chapter |
| Year |
1999 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
183-214 |
| Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Plenum Press |
Place of Publication |
New York |
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:28505 |
Serial |
2515 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
| Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
393-396 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
New York |
Editor |
|
| Language |
|
Wos |
000224699400085 |
Publication Date |
2004-11-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
723 |
Series Issue |
|
Edition |
|
| ISSN |
0-7354-0204-3 |
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:103752 |
Serial |
27 |
| Permanent link to this record |
| |
|
| |
| Author |
Nikolaev, A.V.; Michel, K.H. |
| Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
| Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
417-420 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
New York |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
633 |
Series Issue |
|
Edition |
|
| ISSN |
0-7354-0088-1 |
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:103905 |
Serial |
2187 |
| Permanent link to this record |
| |
|
| |
| Author |
Bussmann-Holder, A.; Michel, K.H. |
| Title |
Proton tunneling and nonlinear polarizability effects in hydrogen-bonded ferroelectrics |
Type |
P1 Proceeding |
| Year |
1998 |
Publication |
AIP conference proceedings
T2 – 5th Williamsburg Workshop on 1st-Principles Calculations for, Ferroelectrics, FEB 01-04, 1998, WILLIAMSBURG, VA |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
202-206 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
Hydrogen-bonded ferroelectrics are modelled by a coupled spin/nonlinear lattice (polarizability) interaction Hamiltonian, where specifically the geometry of the hydrogen bond is included. The model leads to a structural phase transition and describes correctly the isotope effect due to the substitution H/D in hydrogen-bonded systems in terms of bond length changes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York |
Editor |
|
| Language |
|
Wos |
000075034000022 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
436 |
Edition |
|
| ISSN |
1-56396-730-8 |
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:104344 |
Serial |
2733 |
| Permanent link to this record |
