DOUBLY BONDED C-60 DIMERS AND CONGENERS - COMPUTATIONAL STUDIES OF STRUCTURES, BOND-ENERGIES AND TRANSFORMATIONS

被引：38

作者：

OSAWA, S ^{[1
]}

OSAWA, E ^{[1
]}

HIROSE, Y ^{[1
]}

机构：

[1] TOYOHASHI UNIV TECHNOL,DEPT KNOWLEDGE BASED INFORMAT ENGN,COMP CHEM GRP,TOYOHASHI,AICHI 441,JAPAN

来源：

FULLERENE SCIENCE AND TECHNOLOGY | 1995年 / 3卷 / 05期

关键词：

D O I：

10.1080/153638X9508543808

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：

Initial steps of thermal transformation from doubly bonded [2+2] (1) and [4+4] (2) dimers of C-60 have been analyzed on the basis of computed structural features and Pople's energy partition scheme. Completely conjugated C-120 structures 3 and 4 are found to be considerably stable and proposed to be important intermediates. The linkage patterns in 3 and 4 are also likely to appear in the repeating units of the metastable dimer and polymer phases of A(1)C(6)0 crystals.

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页码：565 / 585

页数：21

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