| 硼、氮掺杂C_(20)的结构及其稳定性 |
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| 引用本文： | 刘慧娟,张海燕,王志萍,朱云,王利光,卞宝安. 硼、氮掺杂C_(20)的结构及其稳定性[J]. 扬州大学学报(自然科学版), 2011, 0(3) |
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| 作者姓名： | 刘慧娟 张海燕 王志萍 朱云 王利光 卞宝安 |
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| 作者单位： | 江南大学理学院;扬州大学物理科学与技术学院; |
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| 基金项目： | 国家自然科学基金(青年科学基金)资助项目(11005050); 江南大学自主科研项目(JUSRP10911) |
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| 摘 要： | 根据量子化学理论,应用从头计算Hartree-Fock(HF)方法在6-31G(d)基组水平上对C20及硼、氮掺杂的C20进行几何构型全优化.比较了C20及硼、氮掺杂的C20的基态能量、能隙及结合能的大小.此外,还计算了掺杂分子的最强红外光谱及其对应的振动频率,并给出振动模式.结果表明:掺杂后,C19B和C18B2的能量升高了;与B原子相连的键的长度均增加;单位原子结合能的计算表明单原子掺杂要比双原子掺杂稳定,而硼掺杂要比氮掺杂稳定;前线轨道理论计算表明硼、氮掺杂后C20的能隙增大.
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| 关 键 词： | 量子化学 富勒烯 能量 能隙 结合能 |
The structure and stability of boron doping C_(20) and nitrogen doping C_(20) |
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| LIU Hui-juan,ZHANG Hai-yan,WANG Zhi-ping,ZHU Yun,WANG Li-guang,BIAN Bao-an. The structure and stability of boron doping C_(20) and nitrogen doping C_(20)[J]. Journal of Yangzhou University(Natural Science Edition), 2011, 0(3) |
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| Authors: | LIU Hui-juan ZHANG Hai-yan WANG Zhi-ping ZHU Yun WANG Li-guang BIAN Bao-an |
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| Affiliation: | LIU Hui-juan1,ZHANG Hai-yan2,WANG Zhi-ping1,ZHU Yun1,WANG Li-guang1,BIAN Bao-an1 (1.Sch of Sci,Jiangnan Univ,Wuxi 214122,China,2.Sch of Phys Sci &Tech,Yangzhou Univ,Yangzhou 225002,China) |
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| Abstract: | The ground state of C20,the boron and nitrogen doping C20 are studied by applying the Hartree-Fock(HF) method.The ground state energy,energy gap and binding energy are calculated and compared between C20 and doping C20.The strongest infrared intensity and frequency are calculated and the corresponding vibration modes are distinguished additionally.It is found that the energies of C19B and C18B2 are enhanced and the bonds relatted with boron are enlarged.The calculation of binding energy reveals that the sin... |
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| Keywords: | quantum chemistry Fullerene energy energy gap binding energy |
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