States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration

摘要：

The structural and electronic properties of an excess electron (EE) in the ionic liquid (IL) 1-methylpyridinium chloride were explored using ab initio molecular dynamics simulations and quantum chemical calculations to give an overall understanding of the solvation and transport behavior of an EE in this IL.The results show that the EE resides in cation π*-type orbitals and that the electronic states can be characterized by the alternating appearance of localized and delocalized states during the time evolution.

作者: Zhiping Wang Liang Zhang Robert I.Cukier Yuxiang Bu

作者单位: Center for Modeling & Simulation Chemistry,Institute of Theoretical Chemistry,Shandong University,Ji Department of Chemistry,Michigan State University East Lansing,Michigan,48824-1322,USA

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 214-221

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）