High-resolution electron microscopy and electronic structures of endohedral La@B36N36 clusters

被引：56

作者：

Oku, T ^{[1
]}

Kuno, M ^{[1
]}

Narita, I ^{[1
]}

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

来源：

DIAMOND AND RELATED MATERIALS | 2002年 / 11卷 / 3-6期

关键词：

boron nitride; transmission electron microscopy (TEM); computer simulation; structure;

D O I：

10.1016/S0925-9635(01)00609-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

La@B36N36 endohedral metallofullerenes were synthesized for the first time, which was observed by high-resolution electron microscopy, and a structure model was proposed. Image simulations of the La@B36N36 clusters also showed the possible existence of a La atom inside the BN clusters. Atomic structures, structural stabilities and electronic structures of La@B36N36, Fe@B36N36 and B36N36 clusters were investigated by molecular mechanics and molecular orbital calculations, which showed that the B36N36 clusters are expanded by introducing doping atoms and the energy gap of B36N36 is reduced by introducing La and Fe atoms inside the B36N36 cluster. (C) 2002 Elsevier Science B.V. All rights reserved.

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页码：940 / 944

页数：5

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