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Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 12, 124306Article in journal (Refereed) Published
Abstract [en]

The frequency-dependent polarizabilities of closed-shell sodium clusters containing up to 20 atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree-Fock and Kohn-Sham density functional theories. In combination with polarizabilities for C 60 from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C6 dipole-dipole dispersion coefficients for the metal-cluster-to- cluster and cluster-to-buckminster-fullerene interactions are obtained via the Casimir-Polder relation [Phys. Rev. 73, 360 (1948)]. The B3PW91 results for the polarizability of the sodium dimer and tetramer are benchmarked against coupled cluster calculations. The error bars of the reported theoretical results for the C6 coefficients are estimated to be 5%, and the results are well within the error bars of the experiment. © 2006 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2006. Vol. 125, no 12, 124306
Keyword [en]
Dimers, Electromagnetic wave polarization, Error analysis, Fullerenes, Sodium, Casimir-Polder relation, Dipole dipole dispersion, Polarization propagators, Sodium clusters, Carbon, fullerene C60, fullerene derivative, metal, article, chemistry, computer simulation, electron, Electrons, Metals
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198785DOI: 10.1063/1.2348882ISI: 000240877000017ScopusID: 2-s2.0-33749242038OAI: diva2:1059017

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