Hydration of Li+ ion. An ab initio molecular dynamics simulation

A. P. Lyubartsev*, K. Laasonen, A. Laaksonen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

181 Citations (Scopus)

Abstract

An ab initio molecular dynamics simulations of hydration of Li+ ion was done. Density-functional theory with Becke-Lee-Yang-Parr (BLYP) functional and ultrasoft Vanderbildt pseudopotentials was used. It showed that the lithium ion has a well defined first hydration shell of four water molecules in a tetrahedral symmetry. The data obtained from the simulations was used to construct an effective interaction potential model for Li+-water interactions. The potential model with simple point charge (SPC) water model was applied to calculate the hydration free energy of lithium ion.

Original languageEnglish
Pages (from-to)3120-3126
Number of pages7
JournalJournal of Chemical Physics
Volume114
Issue number7
DOIs
Publication statusPublished - Feb 2001
MoE publication typeA1 Journal article-refereed

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