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

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.

Keywords: C_nH_n C₇₀H₇₀ C₇₂H₇₂ density functional

Received: 13 April 2010
Revised: 16 July 2010
Accepted manuscript online:

PACS:	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)

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 H_n-60@C_nH₆₀ (n=70, 72, 74) 2010 Chin. Phys. B 19 113603

[1]	Nossal J, Saini R K, Alemany L B, Meier M and Billups W E 2001 emphEur. J. Org. Chem. 41 67
[2]	Linnolahtl M, Karttunen A J and Pakkanen T A 2006 emphChem. Phys. Chem. 7 1661
[3]	Schultz H P 1965 emphJ. Org. Chem. 30 1361
[4]	Saunders M 1991 emphScience 253 330
[5]	Wu H S, Qin X F, Xu X H, Jiao H P and Schleyer V R 2005 emphJ. Am. Chem. Soc. 127 2334
[6]	Tang C M, Zhu W H and Deng K M 2009 emphActa Phys. Sin. 58 4567 (in Chinese)
[7]	Becke A D 1988 emphJ. Am. Chem. Phys. 188 1053
[8]	Perdew J P and Wang Y 1992 emphPhys. Rev. B 45 13244
[9]	Kohm W and Sham L J 1965 emphPhys. Rev. A 140 1133
[10]	Yildirim T, lseren G O and Ciraci S 2001 emphPhys. Rev. B 64 075404
[11]	Sun G Y, Nicklaus M C and Xie R H 2005 emphJ. Phys. Chem. A 109 4617
[12]	Chin Y N, Ganelin P, Jiang X and Wang B C 1994 emphJ. Mol. Struct (Theochem) 312 215
[13]	Yan Q B, Zheng Q R and Su G 2007 emphJ. Phys. Chem. C 111 549
[14]	Aihara J I 1999 emphTheor. Chem. Acc. 102 134
[15]	Lu G L, Deng K M, Wu H P, Yang J L and Wang X 2006 emphJ. Chem. Phys. 124 054305
[16]	Slanina Z, Stobinski L, Tomasik P, Lin H and Adamowicze L 2003 emphJ. Nanosci. Nanotech. 3 193
[17]	Chen Z F, Jiao H J, Moran D, Hirsch A, Thiel W and Schleyer P V R 2003 emphJ. Phys. Chem. A 107 2075
[18]	Wakahara T, Nikawa H, Kikuchi T, Nakahodo T, Rahman A G M, Tsuchiya T, Maeda Y, Akasaka T, Yoza K, Horn E, Yamamoto K, Mizorogi N, Slanina Z and Nagase S 2006 emphJ. Am. Chem. Soc. 128 14228
[19]	Kobayashi K, Nagase S 2002 in: Akasaka T and Nagase S (Eds.), Endofullerenes-A New Familym of Carbon Clusters, (Dordrecht: Kluwer Academic Publishers) p155
[20]	Tang C M, Fu S Y, Deng K M, Yuan Y B, Tan W S, Huang D C and Wang X 2008 emphJournal of Molecular Structure: THEOCHEM 867 111 endfootnotesize

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[3]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[4]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores Yanshuang Kang(康艳霜), Haijun Wang(王海军), and Zongli Sun(孙宗利). Chin. Phys. B, 2022, 31(5): 056104.
[12]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[13]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[14]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[15]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Chin. Phys. B, 2022, 31(3): 038201.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

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)

Cite this article:

Online attention

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)