Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 20, Pages 4983-4992Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b01822
Keywords
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Funding
- Research Council of Norway [221675]
- EPSRC [EP/J003859/1]
- EPSRC [EP/J003859/1, EP/K039946/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J003859/1, EP/K039946/1] Funding Source: researchfish
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We use density functional theory to investigate the impact that strong electric fields have on the structure and energetics of small lithium ion-water clusters, Li+center dot nH(2)O, with n = 4 or 6. We find that electric field strengths of similar to 0.5 V/angstrom are sufficient to break the symmetry of the n = 4 tetrahedral energy minimum structure, which undergoes a transformation to an asymmetric cluster consisting of three water molecules bound to lithium and one additional molecule in the second solvation shell. Interestingly, this cluster remains the global minimum configuration at field strengths greater than or similar to 0.15 V/angstrom. The 6-coordinated cluster, Li+center dot 6H(2)O, features a similar transition to 5- and 4-coordinated clusters at field strengths of similar to 0.2 and similar to 0.3 V/angstrom, respectively, with the tetra-coordinated structure being the global minimum even in the absence of the field. Our findings are relevant to understanding the behavior of the Li+ ion in aqueous environments under strong electric fields and in interfacial regions where field gradients are significant.
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