ELECTROSTATIC INTERACTIONS IN SOLID C-60

被引:8
作者
BURGOS, E
HALAC, E
BONADEO, H
机构
[1] Departamento de Física, Comisión Nacional de Energía Atómica, 1429 Buenos Aires
来源
PHYSICAL REVIEW B | 1993年 / 47卷 / 12期
关键词
D O I
10.1103/PhysRevB.47.7542
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electrostatic intermolecular interactions in solid C60 are studied in the framework of an electrical multipole expansion. Representations of the charge distribution in terms of elementary charges located at high-symmetry sites axe discussed, and the contribution of each of these to the multipoles is given. The relationship of the elements of the multipolar tensor to the molecular symmetry adapted functions of order l up to 16 are listed. It is found that multipolar interactions of order 22, and, therefore, multipoles of l = 16, are necessary to assure the convergence of the interaction energy.
引用
收藏
页码:7542 / 7545
页数:4
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