STRUCTURAL AND ELECTRONIC-PROPERTIES OF C(59)X (X=B,N) - THE EXTENDED SU-SCHRIEFFER-HEEGER MODEL

被引：50

作者：

DONG, J ^{[1
]}

JIANG, J ^{[1
]}

WANG, ZD ^{[1
]}

XING, DY ^{[1
]}

机构：

[1] UNIV HONG KONG,DEPT PHYS,HONG KONG,HONG KONG

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.51.1977

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The molecules C59X (X=B,N) are investigated by the extended Su-Schrieffer-Heeger model. The obtained results for the energy levels and molecular structures are compared with those from a self-consistent-field molecular-orbital (SCF-MO) method. We have found that by choosing suitable empirical parameters, most of the features included in the results of the SCF-MO method can be well reproduced. Other structural and electronic properties such as the excess electron density and the amplitude of the midgap states have also been studied. © 1995 The American Physical Society.

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页码：1977 / 1980

页数：4

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