高压下碱式聚苯胺的理论吸收谱  

Calculated absorption spectra of the pernigraniline-base polymer under pressure

作　　者：高远亮[1] 刘杰[1] 黄代绘[2] 

机构地区：[1]四川师范大学物理与电子工程学院固体物理研究所,成都610068 [2]西南交通大学理学院,成都610031

出　　处：《原子与分子物理学报》2008年第4期1008-1012,共5页Journal of Atomic and Molecular Physics

基　　金：教育部西南交通大学材料先进技术重点实验室资助项目;四川省教育厅自然科学重点项目(07ZA095)

摘　　要：利用改进的Ginder-Epstein模型计算了碱式聚苯胺在参数V2,0不同取值下的自洽变分基态,结果表明芳环扭角和能隙随此参数的减小而缩减.据此,用这个参数的减小来表示垂直于主链方向加压,估算聚合物压强与芳环扭角的对应关系并对自洽变分基态作拟合,给出了V2,0与压强之间的经验公式.最后作出高压吸收谱:加压至饱和压强7.69 GPa时,π-π*吸收峰由2.17 eV蓝移至0.74 eV.此理论谱供压力定标参考.We investigated self-consistent-variation ground states of the PNB polymer with various values of structure parameter V2,0 in the framework of the extended Ginder-Epstein model. The results showed that the ring-torsion angles and the band gap were reduced with decreasing V2, 0. A relationship between pressure and V2, 0 was built. Calculated absorption spectra of the polymer under pressure were given out： while increasing pressure up to 7.69 GPa, the π-π^＊ ahsorhance took a blue-shift from 2.17 eV to 0.74eV. The spectra provide a way to calibrate pressure.

关 键 词：高压 聚合物 芳环扭角 吸收谱 

分 类 号：O521.2[理学—高压高温物理]