Van der waals coefficients for nanostructures: Fullerenes defy conventional wisdom

Adrienn Ruzsinszky, John P. Perdew, Jianmin Tao, G. Csonka, J. M. Pitarke

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

The van der Waals coefficients between quasispherical nanostructures can be modeled accurately and analytically by those of classical solid spheres (for nanoclusters) or spherical shells (for fullerenes) of uniform valence electron density, with the true static dipole polarizability. Here, we derive analytically and confirm numerically from this model the size dependencies of the van der Waals coefficients of all orders, showing, for example, that the asymptotic dependence for C6 is the expected n2 for pairs of nanoclusters An-An, each containing n atoms, but n2.75 for pairs of single-walled fullerenes Cn-Cn. Large fullerenes are argued to have much larger polarizabilities and dispersion coefficients than those predicted by either the standard atom pair-potential model or widely used nonlocal van der Waals correlation energy functionals.

Original languageEnglish
Article number233203
JournalPhysical Review Letters
Volume109
Issue number23
DOIs
Publication statusPublished - Dec 5 2012

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fullerenes
nanoclusters
coefficients
spherical shells
functionals
atoms
dipoles
valence
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Van der waals coefficients for nanostructures : Fullerenes defy conventional wisdom. / Ruzsinszky, Adrienn; Perdew, John P.; Tao, Jianmin; Csonka, G.; Pitarke, J. M.

In: Physical Review Letters, Vol. 109, No. 23, 233203, 05.12.2012.

Research output: Contribution to journalArticle

Ruzsinszky, Adrienn ; Perdew, John P. ; Tao, Jianmin ; Csonka, G. ; Pitarke, J. M. / Van der waals coefficients for nanostructures : Fullerenes defy conventional wisdom. In: Physical Review Letters. 2012 ; Vol. 109, No. 23.
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