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Article

Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations

Supporting Info

Liang Zhang,^† Shihai Yan,^† R. I. Cukier,^‡ and Yuxiang Bu*^†^‡

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, and Department of Chemistry, Michigan State University, East Lansing, Michigan 48824

J. Phys. Chem. B, 2008, 112 (12), pp 3767–3772

DOI: 10.1021/jp800381a

Publication Date (Web): March 4, 2008

†

Shandong University.

‡

Michigan State University.

Corresponding author. E-mail: byx@sdu.edu.cn.

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.

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