Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (1): 99-101. Previous Articles    

Original Articles

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

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

CLC Number: