引用本文:
石中亮, 谢德民, 苏忠民, 王荣顺. 多聚氰梯型结构及其电子性质[J]. 物理化学学报,
1996, 12(04): 296-301.
doi:
10.3866/PKU.WHXB19960403
Citation: Shi Zhong-Liang, Xie De-Min, Su Zhong-Min, Wang Rong-Shun. Ladder-shapped Structure of Paracyanogen and Its Electronic Properties[J]. Acta Physico-Chimica Sinica, 1996, 12(04): 296-301. doi: 10.3866/PKU.WHXB19960403
Citation: Shi Zhong-Liang, Xie De-Min, Su Zhong-Min, Wang Rong-Shun. Ladder-shapped Structure of Paracyanogen and Its Electronic Properties[J]. Acta Physico-Chimica Sinica, 1996, 12(04): 296-301. doi: 10.3866/PKU.WHXB19960403
多聚氰梯型结构及其电子性质
English
Ladder-shapped Structure of Paracyanogen and Its Electronic Properties
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.
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Key words:
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Paracyanogen
- / Ladder-shapped structure
- / Electronic property
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