The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism Hn-60@CnH60 (n=70, 72, 74) |
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Authors: | Tang Chun-Mei Zhu Wei-Hua Deng Kai-Ming |
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Affiliation: | College of Science, Hohai University, Nanjing 210098, China;College of Science, Hohai University, Nanjing 210098, China;Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China |
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Abstract: | This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism Hn-60@CnH60 (n=70, 72, 74). The binding energies, C--H bond energies, and energy gaps explore that the `in-out' isometric perhydrogenation of Cn (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of Hn-60@CnH60 (n=70, 72, 74) are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the `in-out' isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials. |
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Keywords: | CnHn C70H70 C72H72 density functional |
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