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
First-principle electronic structure calculations are carried out for
MxC, 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.
PACS: 31.15.Ew – Density-functional theory / 33.15.Dj – Interatomic distances and angles / 33.15.Kr – Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility / 61.48.+c – Fullerenes and fullerene-related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002