ELECTRONIC-STRUCTURES OF SOLID BC59

被引：48

作者：

MIYAMOTO, Y ^{[1
]}

HAMADA, N ^{[1
]}

OSHIYAMA, A ^{[1
]}

SAITO, S ^{[1
]}

机构：

[1] NEC CORP LTD,FUNDAMENTAL RES LABS,TSUKUBA 305,JAPAN

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.46.1749

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the cohesion and electronic structures of a metallic fullerene consisting of a single boron-substituted C60 (BC59) molecule by performing a first-principles total-energy band-structure calculation. We have found that BC59 fullerenes are condensed exothermically and that a boron-induced metallic band appears above the valence bands of pristine C60. We have also found that the boron-induced state has the character of an acceptor state, indicating that substitutional BC59 in solid C60 may act as an "acceptor fullerene." The dispersion and the width of the boron-induced band have been found to be sensitive to the rotation of the fullerene.

引用

页码：1749 / 1753

页数：5

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