化学学报 ›› 1994, Vol. 52 ›› Issue (1): 99-101. 上一篇    

研究论文

Bucky管的自洽场晶体轨道研究

黄元河;张红群;刘若庄   

  1. 北京师范大学化学系
  • 发布日期:1994-01-15

Self-consistent field crystal orbital study on the model bucky tubes

HUANG YUANHE;ZHANG HONGQUN;LIU RUOZHUANG   

  • Published:1994-01-15

本文用CNDO SCF-CO计算了几种模型Bucky管的能带结构和晶胞能量, 并讨论了在一个晶胞内等键长结构向不等键长结构畸变时, 对能带结构和晶胞能量的影响。

关键词: 微分重叠全忽略近似, 能带结构, 自洽场晶体轨道法, BUCKY管, 结构畸变, 晶胞能量

The band structures of the model bucky tubes aer obtained by CNDO SCF-CO, which show that the bucky tubes can be metals or semiconductors. The bond lengths of some model tubes are optimized energetically. The calculated data of the bond-equal forms are compared with those of the bond-unequal forms.

Key words: CNDO APPROXIMATION, BAND STRUCTURES

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