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van der Waals coefficients for nanostructures: Fullerenes defy conventional wisdom

AutorRuzsinszky, Adrienn; Perdew, J. P.; Tao, Jianmin; Csonka, Gábor I.; Pitarke, José María
Fecha de publicación2012
EditorAmerican Physical Society
CitaciónPhysical Review Letters 109: 233203 (2012)
ResumenThe 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. © 2012 American Physical Society.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.109.233203
URIhttp://hdl.handle.net/10261/102086
DOI10.1103/PhysRevLett.109.233203
Identificadoresdoi: 10.1103/PhysRevLett.109.233203
issn: 0031-9007
e-issn: 1079-7114
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