title: Solvation of excess electrons in LiF ionic pair matrix: evidence for a solvated dielectron from ab initio molecular dynamics simulations and calculations.
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.
authors.affiliation: 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.
authors.forename: Liang
authors.initials: L
authors.lastname: Zhang
authors.forename: Shihai
authors.initials: S
authors.lastname: Yan
authors.forename: R I
authors.initials: RI
authors.lastname: Cukier
authors.forename: Yuxiang
authors.initials: Y
authors.lastname: Bu
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D005459:Fluorides / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D018020:Lithium Compounds / Q000737:chemistry*; D008958:Models, Molecular; D012997:Solvents / Q000737:chemistry*
chemical_list: D007477:Ions; D018020:Lithium Compounds; D012997:Solvents; C027651:lithium fluoride; D005459:Fluorides