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三斜分子晶体NMP-TCNQ(N-Methylphenazinium-7,7,8,8-tetracyanoquinodimethanide)是一种电荷转移复合物,由于其良好的室温电导性,它已受到广泛注意。对它的研究一般都是基于Fritchie的晶体结构数据.关于在NMP分子堆积时—CH_3的取向,Kobayash提出交替的堆积方式,即NMP柱中各NMP的-CH_3取向沿a轴作交替变化。也有文献提出,NMP柱中各-CH_3的取向是随机的。由于实验技术上的困难,要仅由实验来确定NMP分子柱中一CH_3的取向问题是不容易的。为此,我们试图从理论计算方面提供
NMP-TCNQ (N-Methylphenazinium-7,7,8,8-tetracyanoquinodimethanide) is a charge-transfer complex that has received extensive attention due to its good room temperature conductivity. The research on it is generally based on Fritchie’s crystal structure data.For the orientation of -CH_3 during the packing of NMP molecules, Kobayash proposed alternating stacking modes in which the -CH_3 orientation of each NMP in the NMP column alternates along the a axis. It is also proposed in the literature that the orientation of each -CH 3 in the NMP column is random. Due to the experimental technical difficulties, it is not easy to experimentally determine the orientation of CH_3 in NMP molecular columns. To this end, we try to provide theoretical calculations