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Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
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Title |
Monte Carlo studies of C60- and C70-peapods |
Type |
A1 Journal article |
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Year  |
2012 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
20 |
Issue |
4/7 |
Pages |
371-377 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature. |
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Wos |
000304297500015 |
Publication Date |
2012-05-14 |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
1 |
Open Access |
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Notes |
; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 1.35; 2012 IF: 0.764 |
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Call Number |
UA @ lucian @ c:irua:99003 |
Serial |
2200 |
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Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
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Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. |
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Place of Publication |
Oxford |
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Wos |
000288689900025 |
Publication Date |
2011-01-20 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
10 |
Open Access |
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Notes |
; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
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Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
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Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
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Place of Publication |
New York, N.Y. |
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Wos |
000265486300036 |
Publication Date |
2009-04-22 |
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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 |
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Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
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Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
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Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
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Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
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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 |
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Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
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Wos |
000259645200003 |
Publication Date |
2008-09-28 |
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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 |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
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Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
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