Contribution of lone-pairs to birefringence affected by Pb(Ⅱ)coordination environment:A DFT investigation

摘要：

　　The Pb(Ⅱ)cations have long been associated with lone-pairs which can help to enhance the optical anisotropic birefringence.In this paper,the contribution of lead cations to birefringence has been investigated using first-principles and real-space atom-cutting method.The results show that the contribution of lead cations to birefringence is determined by the degree of stereochemical activity which is affected by the coordination environment of lead cations.

作者: Qun Jing Zhihua Yang Shilie Pan Dongfeng Xue

作者单位: Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Insti Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Insti State Key Laboratory of Rare Earth Resource Utilization,Changchun Institute of Applied Chemistry,Chi

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 940-947

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）