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富勒烯C20四聚体的结构与性能研究

张忠硕 张秀荣 顾江 马攀涛

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富勒烯C20四聚体的结构与性能研究

张忠硕, 张秀荣, 顾江, 马攀涛

Study on the structure and properties of fullerene C20 tetramer

Zhang Zhong-Shuo, Zhang Xiu-Rong, Gu Jiang, Ma Pan-Tao
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  • 采用密度泛函理论(DFT)中的杂化密度泛函(B3LYP)方法, 在6-31 G基组水平上对C20四聚体进行了几何参数全优化, 得到了基态构型, 并对其稳定性、电子结构、极化率和芳香性进行了计算研究. 结果表明: C20碳笼以[2+2]加成方式结合形成C20四聚体, 具有良好的热力学稳定性; C原子内部以sp2的方式杂化, C原子之间有少量电荷转移; C20 四聚体的IR和Raman光谱都有较多的振动峰; 随碳笼数的增加, C20聚合物中原子间的成键相互作用随之增强; C20四聚体具有芳香性.
    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.
      通信作者: 张秀荣, zh4403701@126.com
    • 基金项目: 江苏省大学生创新创业训练计划(批准号: 201510289003Z)和江苏科技大学2015 年本科生创新计划资助的课题.
      Corresponding author: Zhang Xiu-Rong, zh4403701@126.com
    • Funds: Project supported by Innovation and Entrepreneurship Training Program for College Students in Jiangsu Province, China (Grant No. 201510289003Z) and the Jiangsu University of Science and Technology Undergraduate Innovation Program, China.
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    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

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    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 物理学报 63 127303]

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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 物理学报 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 物理学报 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 物理学报 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

计量
  • 文章访问数:  2079
  • PDF下载量:  160
  • 被引次数: 0
出版历程
  • 收稿日期:  2015-08-10
  • 修回日期:  2015-08-24
  • 刊出日期:  2016-01-20

富勒烯C20四聚体的结构与性能研究

  • 1. 江苏科技大学数理学院, 镇江 212003
  • 通信作者: 张秀荣, zh4403701@126.com
    基金项目: 

    江苏省大学生创新创业训练计划(批准号: 201510289003Z)和江苏科技大学2015 年本科生创新计划资助的课题.

摘要: 采用密度泛函理论(DFT)中的杂化密度泛函(B3LYP)方法, 在6-31 G基组水平上对C20四聚体进行了几何参数全优化, 得到了基态构型, 并对其稳定性、电子结构、极化率和芳香性进行了计算研究. 结果表明: C20碳笼以[2+2]加成方式结合形成C20四聚体, 具有良好的热力学稳定性; C原子内部以sp2的方式杂化, C原子之间有少量电荷转移; C20 四聚体的IR和Raman光谱都有较多的振动峰; 随碳笼数的增加, C20聚合物中原子间的成键相互作用随之增强; C20四聚体具有芳香性.

English Abstract

参考文献 (17)

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