标题:Excess Dielectron in an Ionic Liquid as a Dynamic Bipolaron
作者:Liu, Jinxiang; Wang, Zhiping; Zhang, Meng; Cukier, Robert I.; Bu, Yuxiang
作者机构:[Liu, Jinxiang; Wang, Zhiping; Zhang, Meng; Bu, Yuxiang] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.; [Cukier, Robert I.] Mi 更多
通讯作者:Liu, J.
通讯作者地址:[Bu, YX]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
来源:PHYSICAL REVIEW LETTERS
出版年:2013
卷:110
期:10
DOI:10.1103/PhysRevLett.110.107602
摘要:We report an ab initio molecular dynamics simulation study on the accommodation of a dielectron in a pyridinium ionic liquid in both the singlet and triplet state. In contrast to water and liquid ammonia, a dielectron does not prefer to reside in cavity-shaped structures in the ionic liquid. Instead, it prefers to be distributed over more cations, with long-lived diffuse and short-lived localized distributions, and with a triplet ground state and a low-lying, open-shell singlet excited state. The two electrons evolve non-synchronously in both states via a diffuse-versus-localized interconversion mechanism that features a dynamic bipolaron with a modest mobility, slightly lower than a hydrated electron. This work presents the first detailed study on the structures and dynamics of a dielectron in ionic liquids. DOI: 10.1103/PhysRevLett.110.107602
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:16
Scopus被引频次:17
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84874852293&doi=10.1103%2fPhysRevLett.110.107602&partnerID=40&md5=02e837c6b58ede72f3b3e5a9d6c1686f
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