MOLECULAR-DYNAMICS AND VIBRATIONAL-MODES OF DOPED POLYACETYLENE

被引：0
作者：
MORI, Y
SESE, G
CATLOW, CRA
机构：
[1] Davy Faraday Research Laboratory, The Royal Institution of Great Britain, London, W1X 4BS
来源：
SYNTHETIC METALS | 1993年 / 57卷 / 2-3期
关键词：
D O I：
10.1016/0379-6779(93)90772-O
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Molecular Dynamics simulations have been carried out for doped polyacetylene (CHK0.25)x and (CHK0.125)x, solving the classical equations for each time step. This method is able to derive vibrational structure for doped crystals of this type polymer. It is found that the out-of-plane acoustic phonons are sensitive to the adjacent dopant. As for dopant, this result has shown that potassum can move easily at room temprerature for (CHK0.125)x, while it does not slide past for (CHK0.25)x.
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页码：4493 / 4498
页数：6
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