Effects of the Tangentially Directed C-σ Orbital on the Conduction-Band Electronic Structure of the Simple-Cubic Na2CsC60
Abstract
The conduction-band electronic structure of the simple-cubic (sc) Na2CsC60 in different molecular orientational states is studied with a tight-binding model in which both the radially directed C-pπ orbital and tangentially directed C-σ orbital are considered. The obtained results are basically in agreement with the previous ones induced by the radially directed C-pπ orbital approximation. This implies that the conduction-band electronic structure of Na2CsC60 is dominated by the radially directed C-pπ orbital. Both the valence and conduction band of the body-centered-cubic (bcc) K6C60 obtained from this tight-binding model are also comparable to the existing ab initio ones.
- Publication:
-
International Journal of Modern Physics B
- Pub Date:
- 1998
- DOI:
- 10.1142/S0217979298001150
- Bibcode:
- 1998IJMPB..12.1985L