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论文类型：期刊论文

发表时间：2011-12-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：Scopus、SCIE、EI

卷号：8

期号：12,SI

页面范围：2429-2433

ISSN号：1546-1955

关键字：Potential Energy Surface; Representative Patch; Density Functional Theory; C70O

摘要：The interaction between an oxygen atom and C-70(D-5h) fullerene cage as well as the potential energy surface (PES) of C70O were investigated by means of density functional theory (DFT) computations. By surveying the representative patch of the carbon cage, we explored eight distinct C70O isomers on the surface, among which the lowest-energy one is an oxidoannulene structure with broken C-C bond. In sharp contrast, two epoxide structures, albeit higher in energy according to the DFT results, have been achieved experimentally. Thus, the mono-oxidation of C-70 is classified as a kinetically rather than thermodynamically controlled reaction. Besides, the absence of the oxidoannulene isomer is likely due to the unfavorable curvature and frontier orbital distribution of the equator of C-70. Finally, our computations following the intrinsic reaction coordinates (IRC) from the transition states connecting the two experimentally available isomers suggest that the transfer of the oxygen atom between them is a two-step reaction, although it hardly occurs at room temperature.