Improved Description for the Structures of Fullerenols C60(OH)n (n = 12–48) and C2v(9)-C82(OH)x (x = 14–58)

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• 作者：Xuejiao J. Gao ; Xiaomei Shen ; Bo-Zhen Chen ; Xingfa Gao
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：June 2, 2016
• 年：2016
• 卷：120
• 期：21
• 页码：11709-11715
• 全文大小：599K
• 年卷期：0
• ISSN：1932-7455

文摘

Highest occupied molecular orbital–lowest unoccupied molecular orbital (H-L) energy gaps govern the chemical stabilities of molecules. Molecules with larger H-L gaps are more inert to chemical reactions and thus more experimentally separable. In this sense, H-L gaps play a more important role than energies of formation in determining the structures of the fullerenols that can be experimentally isolated. However, previous structural predictions for fullerenols are mainly based on energies. Recently, we proposed a rule of chemical stability for multiple addition products of fullerenes and endohedral metallofullerenes. In this study, we implement this rule into a computer program and use it to automatically determine large-energy-gap structures for C<sub>60sub> and C<sub>82sub> fullerenols. C<sub>60sub>(OH)<sub>nsub> (n = 12–48) and C<sub>2vsub>(9)-C<sub>82sub>(OH)<sub>xsub> (x = 14–58) fullerenols have been studied using this program. All the structures determined have H-L gaps larger than those predicted previously. Some of the structures simultaneously have even more favorable thermodynamic stabilities than the previously predicted structures. Therefore, the results we present here provide an improved description for the structures of fullerenols.