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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) |
Tang Chun-Mei(唐春梅)a), Zhu Wei-Hua(朱卫华)a), and Deng Kai-Ming(邓开明) b) |
a College of Science, Hohai University, Nanjing 210098, China; b 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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Received: 13 April 2010
Revised: 16 July 2010
Accepted manuscript online:
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PACS:
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31.15.E-
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33.15.Fm
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(Bond strengths, dissociation energies)
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33.15.Hp
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(Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))
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33.15.Kr
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(Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)
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33.15.Ry
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(Ionization potentials, electron affinities, molecular core binding energy)
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Fund: Project supported by the Special Foundation of National Natural Science(Grant No. 10947132), the Research Starting Foundation of Hohai University (Grant No. 2084/40801130) and the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), the Excellent Innovation Personal Support Plan of Hohai University, and the Fundamental Research Funds for the Central Universities. |
Cite this article:
Tang Chun-Mei(唐春梅), Zhu Wei-Hua(朱卫华), and Deng Kai-Ming(邓开明) 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) 2010 Chin. Phys. B 19 113603
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