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The possible geometrical and electronic structures of fullerene C20 tetramer are optimized by using the density functional theory (b3lyp) at the 6-31G level. For the ground state structures of C20 tetramer, the stability properties, natural bond orbits (NBO), the spectrum, the polarizability and the aromatic characteristics are analyzed. The calculated results show: C20 tetramer may be synthesized by [2+2] addition reaction of C20 carbon cages, which have good thermal stability. Carbon atoms in C20 tetramer are in sp2 hybridization and these atoms happen to have charge transfer. There are a lot of vibration peaks in IR and Raman spectra of C20 tetramer. The bonding interactions between atoms of C20 polymer increase with increasing number of the carbon cages. The C20 tetramer has aromaticity.
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Keywords:
- C20 tetramer /
- structure and properties /
- density functional theory
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[1] Kroto H W, Heath J R, O Brien S C, Curl R E, Smalley R E 1985 Nature 318 162
[2] Iwahara N, Chibotaru L F 2013 Phys. Rev. Lett. 111 161
[3] Bilodeau R C, Gibson N D, Walter C W 2013 Phys. Rev. Lett. 111 043003
[4] Qian J, Xu H, Qian S X, Wang C C 1997 Acta Optica Sinica 17 1306
[5] Liu X, Guo L J, Wang W J, Jiang Y Q, Wang G M 2002 Acta Optica Sinica 22 223
[6] Shi X, Chen L D, Bai S Q, Tang X F 2004 Acta Phys. Sin. 53 1469 [史讯, 陈立东, 柏胜强, 唐新峰 2004 53 1469]
[7] He S Z, Merlitz H, Wu C X 2014 Chin. Phys. B 23 048201
[8] Tang C M, Wang C J, Gao F Z, Zhang Y J, Xu Y, Gong J F 2015 Acta Phys. Sin. 64 096103 [唐春梅, 王成杰, 高凤志, 张轶杰, 徐燕, 巩江峰 2015 64 096103]
[9] Guan W W, Komatsu K, Murata Y, Shiro M 1997 Nature 387 583
[10] Fabre T S, Treleaven W D, McCarley T D, Newton C L, Landry R M, Saraiva M C, Strongin R M 1998 Org. Chem. 29 3522
[11] Dragoe N, Tanibayashi S, Nakahara K, Nakao S, Shimotani H, Xiao L, Kitazawa K, Achiba Y, Kikuchi K, Nojima K 1999 Chem. Commun. 30 85
[12] Zhao Y L, Chen Z L, Yuan H, Gao X F, Qu L, Chai Z F, Xing G M, Yoshimoto S, Tsutsumi E, Itaya K 2004 J. Am. Chem. Soc. 126 11134
[13] Gao H, Zhu W H, Tang C M, Geng F F, Yao C D, Xu Y L, Deng K M 2010 Chin. Phys. B 19 113602
[14] Kim H S, Lee J, Kim Y H 2014 Carbon 67 48
[15] Yi H F, Zhang H, Yue L 2014 Acta Phys. Sin. 63 127303 [尹 海峰, 张红, 岳莉 2014 63 127303]
[16] Javan M B 2015 Physica E 67 135
[17] Dai T T, Huo P Y, Yu J C, Liu H, Song Y Y, Zhang X R 2014 International Conference on Applied Mechanics and Materials Shenzhen, China November 15-16, 2014 p228
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