Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60.
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 C(6) 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 C(6) coefficients are estimated to be 5%, and the results are well within the error bars of the experiment.
Jiemchooroj
Auayporn
A
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.
Norman
Patrick
P
Sernelius
Bo E
BE
D003198:Computer Simulation; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry; D012964:Sodium / Q000737:chemistry*
D037741:Fullerenes; D008670:Metals; D012964:Sodium; C069837:fullerene C60