Affiliations: Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden | [x] Department of Chemistry, University of Patras, Greece | [y] Departamento de Quimica, CINVESTAV, Centro De Investigacion Y De Estudios Avanzados, Av. Instituto Politecnico Nacional, 2508, A.P. 14-740, Mexico, D.F. 07000, Mexico
Abstract: The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree – Fock and Kohn – Sham density functional theory. 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. The B3PW91 results for the polarizabilities and dispersion interactions of the alkali metal dimers and tetramers are benchmarked against couple cluster calculations, and the whole series of calculations are compared against the corresponding work on sodium clusters [J. Chem. Phys. 125, 124306 (2006)]. The error bars of the reported theoretical results for the C6 coefficients are estimated to be 8%.
