Boron-nitrogen analogues of the fullerenes: The isolated-square rule

被引：92

作者：

Fowler, PW ^{[1
]}

Heine, T ^{[1
]}

Mitchell, D ^{[1
]}

Schmidt, R ^{[1
]}

Seifert, G ^{[1
]}

机构：

[1] TECH UNIV DRESDEN, INST THEORET PHYS, D-01069 DRESDEN, GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1996年 / 92卷 / 12期

关键词：

D O I：

10.1039/ft9969202197

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：

Trivalent polyhedra with six square and (x - 4) hexagonal faces are candidates for fully alternating(BN)(x) 'inorganic fullerene' cages. Systematic density-functional tight-binding calculations for 4 less than or equal to x less than or equal to 30 show that the most stable isomer of this type will have isolated squares, whenever mathematically possible. This rule of thumb for (BN)(x) cages is the counterpart of the powerful isolated-pentagon rule for the all-carbon fullerenes.

引用

页码：2197 / 2201

页数：5

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