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论文类型：期刊论文

发表时间：2008-02-28

发表刊物：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录刊物：SCIE

卷号：851

期号：1-3

页面范围：342-347

ISSN号：0166-1280

关键字：C36O; potential energy surface (PES); density functional theory (DFT); representative patch

摘要：The interaction between oxygen atom and C-36 (D-6h) has been investigated by the density function theory method at B3LYP/6-31G level. The calculated potential energy surface of C36O shows that there are eight possible stable isomers, of which the structures and energies are further discussed thermodynamically and kinetically. In addition, the transition states, as well as reaction pathways of oxygen transfer between different key points on C-36 (D-6h) representative patch are given to explore possible reaction mechanism. (C) 2007 Elsevier B.V.. All rights reserved.