东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2006, Vol. 27 ›› Issue (9): 1007-1010.DOI: -

• 论著 • 上一篇    下一篇

异质富勒烯C_(44)X_6(X=N;B)的密度泛函理论研究

王东来;顾惠敏;沈洪涛;翟玉春;   

  1. 东北大学材料与冶金学院;东北大学材料与冶金学院;东北大学材料与冶金学院;东北大学材料与冶金学院 辽宁沈阳110004;辽宁沈阳110004;辽宁沈阳110004;辽宁沈阳110004
  • 收稿日期:2013-06-23 修回日期:2013-06-23 出版日期:2006-09-15 发布日期:2013-06-23
  • 通讯作者: Wang, D.-L.
  • 作者简介:-
  • 基金资助:
    青海省科技厅资助项目(2002-G-102)

Density functional theory study on hetrofullerence C44X6(X = N, B)

Wang, Dong-Lai (1); Gu, Hui-Min (1); Shen, Hong-Tao (1); Zhai, Yu-Chun (1)   

  1. (1) School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China
  • Received:2013-06-23 Revised:2013-06-23 Online:2006-09-15 Published:2013-06-23
  • Contact: Wang, D.-L.
  • About author:-
  • Supported by:
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摘要： 在混合密度泛函B3LYP理论下,用6-31G*基函数对异质富勒烯C44X6(X=N,B)的三种异构体D3(Ⅰ),C3,D3(Ⅱ)进行了几何构型优化.计算了前线轨道能级差、电离势、电子亲和势、绝对电负性、整体硬度和分子静电势.计算结果表明,所研究的C44X6(X=N,B)三种异构体中,具有D3(Ⅰ)对称性的异构体具有最低的能量.与全碳分子C50相比,D3(Ⅰ)异构体具有较小的电离势I、电子亲和势A、绝对电负性χ和球外的静电势,这说明它们更容易被氧化和与亲电试剂反应.

关键词: 密度泛函理论, 异质富勒烯, 异构体, 稳定性, 电子性质

Abstract: According to the B3LYP density functional theory, the primary function 6-31G* is employed to optimize the geometric configuration and electronic structures of the three isomers of the hetrofullerenes C44X6(X = N, B) with different symmetries, i.e., the isomers with D3(I), C3 and D3(II). The HOMO-LUMO gap energies, ionization potential, electron affinities, absolute electronegativities, loble hardnesses and molecular electrostatic potential are thus calculated. The calculation results indicate that D3(I) is the most stable one of all the three positional isomers of C44X6(X = N, B). The heterofullerenes C44X6(X = N, B) with D3(I) symmetry have smaller ionization potential, electron affinities, absolute electronegativities and electrostatic potential outside the sphere in comparison with the total-carbon molecule C50, and they are easier to be oxidized and reacted with electrophile.

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