掺氢非晶硅的红外谱和喇曼谱的从头计算

掺氢非晶硅的红外谱和喇曼谱的从头计算 AB INITIO CALCULATION OF INFRARED AND RAMAN SPACTRA FOR HYDROGENATED AMORPHOUS SILICON 邹宪武 Zou Xianwu Zhang Wenbing Jin Zhunzhi Zhuang Hongzhang 1 2 3 first-author 张文炳 1 2 3 金准智 1 2 3 庄鸿章 1 2 3 武汉大学物理学系 武汉大学物理学系 Department of Physics,Wuhan University Department of Physics,Wuhan University 孝感师范专科学校物理学系 孝感师范专科学校物理学系 武汉大学物理学系孝感师范专科学校物理学系 武汉大学物理学系孝感师范专科学校物理学系 用从头计算方法和 STO-3G 基函数组计算了掺氢非晶硅的结构和振动谱,并对由于基函数的局限性及采用小的基团引起的误差进行了修正.算得的结果与实验符合很好.其结果表明:掺氢非晶硅中,氢除了饱和悬挂键外,还与 Si 形成 SiH,SiH 2 ,SiH 3 和（SiH 2 ） n 等硅氢构型;并确定了双线频率对应于 SiH 3 的构型. The ab initio method with the STO-3G basis set was used to calculate the structures and vibration spectra of hydrogenated amorphous silicon. To remove the systemic errors of the caicula ted frequencies due to the finitude of the basis set and the small size of the clusters,scaling method was used. The results are in good agreement with the experiments. The calculated results support that there are SiH,SiH 2 ,SiH 3 and （SiH 2 ）. configurations in the hydrogenated amorphous silcon. The doublets are associated with the SiHs configuration. 从头计算方法 掺氢非晶硅 红外谱与喇曼谱 振动频率 振动模 O561.3;TN304.8 国家自然科学基金资助的课题 1993-06-01 2021-04-01 6