A THEORETICAL-STUDY OF THE C-2 FRAGMENTATION ENERGY OF C-60 AND C-70

被引：52

作者：

ECKHOFF, WC ^{[1
]}

SCUSERIA, GE ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 216卷 / 3-6期

关键词：

D O I：

10.1016/0009-2614(93)90116-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：

The energetics of the loss of C-2 units from C-60 and C-70 has been extensively studied experimentally, but no consensus has yet been reached as to the energy of C-2 dissociation from these fullerenes. We have used the Hartree-Fock self-consistent field theory and a hybrid of Hartree-Fock and density functional theory to calculate the C-2 dissociation energy for C-60 and C-70 Our best theoretical predictions are 11.8 and 11.5 eV, respectively.

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页码：399 / 404

页数：6

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