物理化学学报 >> 1996, Vol. 12 >> Issue (04): 296-301.doi: 10.3866/PKU.WHXB19960403

研究论文 上一篇    下一篇

多聚氰梯型结构及其电子性质

石中亮,谢德民,苏忠民,王荣顺   

  1. 东北师范大学化学系，长春 130024
  • 收稿日期:1995-06-06 修回日期:1995-08-24 发布日期:1996-04-15
  • 通讯作者: 石中亮

Ladder-shapped Structure of Paracyanogen and Its Electronic Properties

Shi Zhong-Liang,Xie De-Min,Su Zhong-Min,Wang Rong-Shun   

  1. Department of Chemistry,Northeast Normal University,Changchun 130024
  • Received:1995-06-06 Revised:1995-08-24 Published:1996-04-15
  • Contact: Shi Zhong-Liang

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摘要：

采用量子化学半经验MNDO、CNDO／2准一维晶体轨道程序（band 31、32，简写为CNDO／2－CO）探讨了多聚氰的双侧含氮梯型结构. 初步揭示了结构稳定性和电子性质变化的规律,能带结构分析指出：梯型结构进一步向二维拓宽，将使体系能隙变小，本征电导率增加．上述结论与聚合度和电导率随裂解温度增高而相应增加的实验结果一致．

关键词: 多聚氰, 梯型结构, 电子性质

Abstract:

The ladder-shapped structures containing nitrogen atoms in two sides of paracyanogen have been investigated theoretically by using quantum chemistry semiempirical MNDO and CNDO/2-CO methods. The regularities in structural stability and the variation of electronic property have been revealed preliminarily. Analysis of the energy band structure indicated that the energy gaps become smaller, and the intrinsical conductivities iincrease when the ladder-shapped structures broaden towards 2-dimention. This conclusion is consistent with the experimental results of polymerization degree and the electrical conductivity which increase with the increasing of pyrolytic temperarure.

Key words: Paracyanogen, Ladder-shapped structure, Electronic property