Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 125, no 12, 124306- p.Article in journal (Refereed) Published
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 C60 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.
Place, publisher, year, edition, pages
2006. Vol. 125, no 12, 124306- p.
sodium, fullerenes, atomic clusters, polarisability, HF calculations, density functional theory, coupled cluster calculations
IdentifiersURN: urn:nbn:se:liu:diva-12721DOI: 10.1063/1.2348882OAI: oai:DiVA.org:liu-12721DiVA: diva2:16910
Auayporn Jiemchooroj, Patrick Norman and Bo. E. Sernelius, Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60, 2006, Journal of Chemical Physics, (125), 12, 124306.
Copyright: American Institute of Physics