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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 shu

Ladder-shapped Structure of Paracyanogen and Its Electronic Properties

1.
Department of Chemistry,Northeast Normal University,Changchun 130024

Received Date: 6 June 1995
Available Online: 15 April 1996

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.
- Paracyanogen,
- Ladder-shapped structure,
- Electronic property
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