Density Functional Theory Study on the Raman Spectra of Negative Polarons and Negative Bipolarons in Na-Doped Poly(p-phenylene)†
Density Functional Theory Study on the Raman Spectra of Negative Polarons and Negative Bipolarons in Na-Doped Poly(p-phenylene)†
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DOI：
10.1021/jp013083u
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发表时间：
2002-04
影响因子：
2.9
通讯作者：
K. Honda;Y. Furukawa;K. Furuya;H. Torii;M. Tasumi
中科院分区：
文献类型：
--
作者：
K. Honda;Y. Furukawa;K. Furuya;H. Torii;M. Tasumi
采用密度泛函理论（DFT）方法，在6- 31 G * 基组和BYLP非定域交换关联泛函下，对三联苯到六联苯的中性、自由基阴离子和二价阴离子进行了简正坐标计算.在计算的基础上，成功地对Na掺杂聚对苯撑的拉曼光谱中的负极化子和负双极化子谱带进行了归属。计算的原子位移表明，不对应于中性聚对苯撑的区心模的拉曼谱带是由负极化子和负双极化子引起的。确定了负极化子和负双极化子的拉曼谱带。环间CC伸缩的频率对负极化子和负双极化子中从苯型结构到醌型结构的结构变化敏感。
Density functional theory with the 6-31G* basis set and the BYLP nonlocal exchange-correlation functional has been used for the normal coordinate calculations of the neutral, radical anion, and dianion species of p-terphenyl to p-sexiphenyl. The bands attributed to negative polarons and negative bipolarons in the reported Raman spectra of Na-doped poly(p-phenylene) have been successfully assigned on the basis of the present calculations. The calculated atomic displacements have indicated that the Raman bands not corresponding to the zone-center modes of neutral poly(p-phenylene) are due to negative polarons and negative bipolarons. The Raman bands characteristic of negative polarons and negative bipolarons have been identified. The frequency of the inter-ring CC stretch is sensitive to the structural changes in going from benzenoid to quinoid structure in negative polarons and negative bipolarons.