In:
Surface Review and Letters, World Scientific Pub Co Pte Ltd, Vol. 03, No. 01 ( 1996-02), p. 735-740
Abstract:
An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases ([Formula: see text] and [Formula: see text] space groups) of C 60 molecular crystal, in which every molecule is orientationally freezed. The degeneracies at special k-points, the magnitudes of energy gaps, and the widths of bands have been found to be sensitive to the orientation of the fullerenes in the crystal. Our result suggests that the structure with [Formula: see text] space group with –22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with [Formula: see text] space group with the same rotation angle.
Type of Medium:
Online Resource
ISSN:
0218-625X
,
1793-6667
DOI:
10.1142/S0218625X96001327
Language:
English
Publisher:
World Scientific Pub Co Pte Ltd
Publication Date:
1996
detail.hit.zdb_id:
2054981-7
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