Eur. Phys. J. D 19, 211-221 (2002)
https://doi.org/10.1140/epjd/e20020072

Electronic and geometric properties of alkali-C₆₀ molecules

Department of Physics, College of Humanities and Sciences, Nihon University 3-25-40 Sakura Jousui, Setagaya-ku, Tokyo 156-8550, Japan

Corresponding author: ^a hamamoto@phys.chs.nihon-u.ac.jp

Received: 17 October 2001
Revised: 19 December 2001
Published online: 15 May 2002

Abstract

First-principle electronic structure calculations are carried out for M_xC, where M = Li, Na, K and using the local density functional. The electric dipole moment for MC₆₀ agrees with the experimental results. The calculated charge indicates that the bonding of the alkali atom with C₆₀ is mostly ionic except for lithium. The alkali atom prefers to make many bonds with the carbon atoms rather than a single bond with the neighbor carbon atom. The calculated adsorption energy suggest that the metal-metal bonding of sodiums and potassiums on C₆₀ arises for more than the six valence electrons in the alkali atoms. The lithium-lithium bond is, on the other hand, not appeared for . The difference in the most stable geometry between lithiums and the other alkali atoms on C₆₀ comes from the covalent character of the lithium-carbon bond.