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Hydration of alkali ions from first principles molecular dynamics revisited
| Title: | Hydration of alkali ions from first principles molecular dynamics revisited |
| Authors: | Ikeda, Takashi Browse this author | | Boero, Mauro Browse this author | | Terakura, Kiyoyuki Browse this author |
| Issue Date: | 21-Jan-2007 |
| Publisher: | American Institute of Physics |
| Journal Title: | The Journal of Chemical Physics |
| Volume: | 126 |
| Issue: | 3 |
| Start Page: | 034501 |
| Publisher DOI: | 10.1063/1.2424710 |
| PMID: | 17249878 |
| Abstract: | Structural and dynamical properties of the hydration of Li+, Na+, and K+ in liquid water at ambient conditions were studied by first principles molecular dynamics. Our simulations successfully captured the different hydration behavior shown by the three alkali ions as observed in experiments. The present analyses of the dependence of the self-diffusion coefficient and rotational correlation time of water on the ion concentration suggest that Li+ (K+) is certainly categorized as a structure maker (breaker), whereas Na+ acts as a weak structure breaker. An analysis of the relevant electronic structures, based on maximally localized Wannier functions, revealed that the dipole moment of H2O molecules in the first solvation shell of Na+ and K+ decreases by about 0.1 D compared to that in the bulk, due to a contraction of the oxygen lone pair orbital pointing toward the metal ion. ©2007 American Institute of Physics |
| Rights: | Copyright © 2007 American Institute of Physics |
| Type: | article |
| URI: | http://hdl.handle.net/2115/18644 |
| Appears in Collections: | 創成研究機構 (Creative Research Institution) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 寺倉 清之
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