The subtle effect of vdW interactions upon the C-60 fullerene structure
authors Strutynski, K; Gomes, JANF
nationality International
journal COMPUTATIONAL AND THEORETICAL CHEMISTRY
author keywords Fullerenes; Dispersion; vdW complexes; DFT-D
keywords MOLECULAR SYSTEMS; BOND LENGTHS; GAS-PHASE; COMPLEXES; C60; BUCKMINSTERFULLERENE; CRYSTAL; DIFFRACTION; TRANSITION; INCLUSION
abstract The experimental data seem to suggest that the C-60 fullerene shrinks slightly in the nearby presence of nonbonding molecules. This paper reports on extensive calculations aiming at confirming this effect. The first tests were done on the C-60-benzene complex, where we found that indeed C-60 shrinks slightly for certain conformations of the approaching benzene. The presence of more that one benzene molecule strengthens the effect upon the fullerene making it clear that the effect is cumulative. The fact that even single benzene molecule at a distance much larger than equilibrium causes the fullerene to shrink indicates that the shrinking effect is long-ranged. Our investigations exclude the possibility of numerical errors in calculations as the source of the observed shrinking. The main goal of this paper is to understand the role of van der Waals interactions in the variations of the C-60 radius. (C) 2013 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 2210-271X
year published 2013
volume 1026
beginning page 12
ending page 16
digital object identifier (doi) 10.1016/j.comptc.2013.10.002
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000328434200003
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journal analysis (jcr 2017):
journal impact factor 1.443
5 year journal impact factor 1.404
category normalized journal impact factor percentile 24.830
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