| 富勒烯C20四聚体的结构与性能研究 |
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| 引用本文： | 张忠硕,张秀荣,顾江,马攀涛.富勒烯C20四聚体的结构与性能研究[J].物理学报,2016,65(2):26101-026101. |
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| 作者姓名： | 张忠硕 张秀荣 顾江 马攀涛 |
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| 作者单位： | 江苏科技大学数理学院, 镇江 212003 |
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| 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. |
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| 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.
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| 关 键 词： | C20四聚体 结构与性能 密度泛函理论 |
| 收稿时间： | 2015-08-10 |
Study on the structure and properties of fullerene C20 tetramer |
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| Zhang Zhong-Shuo,Zhang Xiu-Rong,Gu Jiang,Ma Pan-Tao.Study on the structure and properties of fullerene C20 tetramer[J].Acta Physica Sinica,2016,65(2):26101-026101. |
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| Authors: | Zhang Zhong-Shuo Zhang Xiu-Rong Gu Jiang Ma Pan-Tao |
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| Institution: | School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China |
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| Abstract: | 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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