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Solvation of excess electrons in LiF ionic pair matrix: evidence for a solvated dielectron from ab initio molecular dynamics simulations and calculations.

作者信息

Zhang Liang, Yan Shihai, Cukier R I, Bu Yuxiang

机构信息

Key Laboratory for Colloid and Interface Chemistry of Ministry of Education, The Modeling & Simulation Chemistry Division, School of Chemistry & Chemical Engineering, Shandong University, Jinan, 250100, P. R. China.

出版信息

J Phys Chem B. 2008 Mar 27;112(12):3767-72. doi: 10.1021/jp800381a. Epub 2008 Mar 4.

DOI:10.1021/jp800381a
PMID:18314971
Abstract

Ab initio molecular dynamics simulations and first-principles calculations reveal the existence of a solvated dielectron species, (2e)s, in an LiF ionic matrix. The nature of the solvation mechanism and the stability of the species was explored. In addition to electrostatic interactions, a hole-orbital coupling among solvent molecules may significantly enhance the stability of the solvated electrons and govern the extent of electron solvation. This hole-orbital coupling is different from either an electrostatic coupling or conventional chemical bonding, and it may be described as a transition between them.

摘要

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