Document Detail

Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters.
MedLine Citation:
PMID:  23032569     Owner:  NLM     Status:  In-Data-Review    
Fullerene molecules such as C(60) are large nearly spherical shells of carbon atoms. Pairs of such molecules have a strong long-range van der Waals attraction that can produce scattering or binding into molecular crystals. A simplified classical-electrodynamics model for a fullerene is a spherical metal shell, with uniform electron density confined between outer and inner radii (just as a simplified model for a nearly spherical metallic nanocluster is a solid metal sphere or filled shell). For the spherical-shell model, the exact dynamic multipole polarizabilities are all known analytically. From them, we can derive exact analytic expressions for the van der Waals coefficients of all orders between two spherical metal shells. The shells can be identical or different, and hollow or filled. To connect the model to a real fullerene, we input the static dipole polarizability, valence electron number and estimated shell thickness t of the real molecule. Our prediction for the leading van der Waals coefficient C(6) between two C(60) molecules ((1.30 ± 0.22) × 10(5) hartree bohr(6)) agrees well with a prediction for the real molecule from time-dependent density functional theory. Our prediction is remarkably insensitive to t. Future work might include the prediction of higher-order (e.g. C(8) and C(10)) coefficients for C(60), applications to other fullerenes or nearly spherical metal clusters, etc. We also make general observations about the van der Waals coefficients.
John P Perdew; Jianmin Tao; Pan Hao; Adrienn Ruzsinszky; Gábor I Csonka; J M Pitarke
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Publication Detail:
Type:  Journal Article     Date:  2012-10-03
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  424207     Citation Subset:  IM    
Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA.
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