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)

doi:10.1088/1674-1056/19/11/113603

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113603-114202.doi: 10.1088/1674-1056/19/11/113603

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74)

唐春梅¹, 朱卫华¹, 邓开明²

(1)College of Science, Hohai University, Nanjing 210098, China; (2)Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

收稿日期:2010-04-13 修回日期:2010-07-16 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
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.

The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (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

Received:2010-04-13 Revised:2010-07-16 Online:2010-11-15 Published:2010-11-15
Supported by:
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.

摘要/Abstract

摘要： This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74). The binding energies, C--H bond energies, and energy gaps explore that the 'in-out' isometric perhydrogenation of C_n (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of H_n-60@C_nH₆₀ (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.

Abstract: This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the 'in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74). The binding energies, C–H bond energies, and energy gaps explore that the 'in-out' isometric perhydrogenation of C_n (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of H_n-60@C_nH₆₀ (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.

Key words: C_nH_n, C₇₀H₇₀, C₇₂H₇₂, density functional

中图分类号:

31.15.E-

33.15.Fm (Bond strengths, dissociation energies) 33.15.Hp (Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)) 33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy)

唐春梅, 朱卫华, 邓开明. The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74)[J]. 中国物理B, 2010, 19(11): 113603-114202.

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 H_n-60@C_nH₆₀ (n=70, 72, 74)[J]. Chin. Phys. B, 2010, 19(11): 113603-114202.

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The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74)

The density functional study of the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism H_n-60@C_nH₆₀ (n=70, 72, 74)

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