C36 fullerenes and quasi-fullerenes:: computational search through 598 cages

被引：57

作者：

Slanina, Z ^{[1
]}

Zhao, X ^{[1
]}

Osawa, E ^{[1
]}

机构：

[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Labs Computat Chem & Fullerene Sci, Toyohashi, Aichi 4418580, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 290卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(98)00572-7

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：

C-36 is computed at the SAM1 level and partially also at the HF/4-31G and B3LYP/6-31G* levels. Altogether 598 cages are generated by a topological Stone-Wales treatment. Three cages contribute by more than 10% to the high-temperature equilibrium isomeric mixture - two conventional fullerenes with D-2d and C-2v symmetries and a C-s quasi-fullerene containing one four-membered ring. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：311 / 315

页数：5

共 28 条

[1]

[Anonymous], REV COMPUT CHEM

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