Hits:

Indexed by:期刊论文

Date of Publication:2008-02-28

Journal:JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Included Journals:SCIE

Volume:851

Issue:1-3

Page Number:342-347

ISSN No.:0166-1280

Key Words:C36O; potential energy surface (PES); density functional theory (DFT); representative patch

Abstract: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.