Unconventional cage structures of endohedral metallofullerenes

被引：70

作者：

Nagase, S ^{[1
]}

Kobayashi, K

Akasaka, T

机构：

[1] Tokyo Metropolitan Univ, Dept Chem, Grad Sch Sci, Hachioji, Tokyo 1920397, Japan

[2] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502181, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 461卷

关键词：

endohedral metallofullerene; violation of the isolated pentagon rule; heptagon-containing structure; metal-doped heterofullerene;

D O I：

10.1016/S0166-1280(98)00465-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New structures are reported for endohedral metallofullerenes. Through theoretical calculations of Ca@C(72), Ca@C(74), and Sc(2)@C(74), it is found that unconventional cage structures are significantly stabilized by endohedral metal-doping, which violate the isolated pentagon rule or contain heptagonal rings. It is expected that these unconventional structures will extend and enrich the research area of endohedral metallofullerenes. Also reported is a new endohedral metallofullerene La(2)@C(79)N with a heteroatom incorporated in the cage. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：97 / 104

页数：8

共 47 条

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