A THEORETICAL-STUDY OF BUCKMINSTERFULLERENE REACTION-PRODUCTS - C-60+C-60

被引：154

作者：

STROUT, DL ^{[1
]}

MURRY, RL ^{[1
]}

XU, CH ^{[1
]}

ECKHOFF, WC ^{[1
]}

ODOM, GK ^{[1
]}

SCUSERIA, GE ^{[1
]}

机构：

[1] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 214卷 / 06期

关键词：

D O I：

10.1016/0009-2614(93)85686-I

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：

Several possible structures for reaction products of two buckminsterfullerene (C60) molecules are presented and discussed. Geometries are optimized with the MNDO and tight-binding methods, followed by single-point energy calculations using the Hartree-Fock self-consistent field procedure and a recently proposed hybrid of Hartree-Fock and density functional theory. Our results are discussed in the context of recent experimental evidence of the solid-state polymerization of C60 and the coalescence of buckminsterfullerene by laser desorption of a film. The theoretical predictions are consistent with a polymerization process that proceeds through 2 + 2 cycloaddition of fullerene double bonds.

引用

页码：576 / 582

页数：7

共 43 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].