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

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• 作者：Liang Zhang ; Shihai Yan ; R. I. Cukier ; Yuxiang Bu
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：March 27, 2008
• 年：2008
• 卷：112
• 期：12
• 页码：3767 - 3772
• 全文大小：271K
• 年卷期：v.112,no.12(March 27, 2008)
• ISSN：1520-5207

文摘

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