高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (12): 1921.

• 论文 • 上一篇    下一篇

异质富勒烯C58P2的理论研究

陈中方1, 马克勤1, 潘荫明1, 赵学庄1, 唐敖庆2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1998-10-05 出版日期:1999-12-24 发布日期:1999-12-24
  • 通讯作者: 赵学庄
  • 作者简介:陈中方,男,27岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29773022)资助课题

Theoretical Studies of P-Doped Fullerenne C58P2

CHEN Zhong-Fang1, MA Ke-Qin1, PAN Yin-Ming1, ZHAO Xue-Zhuang1, TANG Ao-Qing 2   

  1. 1. Department of Chemistry, Nankai University, Tianjin 300071, China;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:1998-10-05 Online:1999-12-24 Published:1999-12-24

摘要: 用MNDO半经验方法研究了异质富勒烯C58P2各异构体的结构和相对稳定性.结果表明,1,4-位取代的异构体最稳定,异构体的稳定性随杂原子间距离的增加而降低.C58P2分子的稳定性比全碳富勒烯C60低,但仍具有相当的稳定性,是潜在的合成目标.杂原子磷的掺杂改善了富勒烯的氧化还原性能.考察了各异构体的整体硬度和绝对电负性,并根据绝对电负性的差异预测了富勒烯和异质富勒烯间形成聚合物时的电子转移.

关键词: C58P2, MNDO, 从头算

Abstract: Asystematic study on the molecular structures and relative stabilities of all the possible C58P2isomers has been performed by using the semiempirical MNDOmethod. The most stable isomer of C58P2was obtained, and the static properties such as the heats of formation, HOMO-LUMO gap energies, heats of atomization, ionization potentials, affinity energies, absolute electronegativities and global hardness have been predicted theoretically. The calculation results show that the P-doped fullerene C58P2has a considerable stability and is the potential synthesis target, though it is less stable than its carbon analogue. The isomer-7 corresponding to 1,4-substitution to the cyclohexatriene unit is the most stable isomer for C58P2The stabilities decrease with increasing the distance between the heteroatoms. The redox characteristics of C60can be enhanced by doping phosphorus atoms. Based on the absolute electronegativities, the electron transfer directions in dimmer formed by C60and its doped fullerenes are predicted.

Key words: C58P2, MNDO, Ab initio

中图分类号: 

TrendMD: