Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration
- Авторы: Yongquan Z.1, Chunhui F.1, Yan F.1, Fayan Z.1, Haiwen G.1, Hongyan L.1,2
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Учреждения:
- Institute of Salt Lakes
- University of Chinese Academy of Sciences
- Выпуск: Том 91, № 13 (2017)
- Страницы: 2539-2547
- Раздел: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169827
- DOI: https://doi.org/10.1134/S0036024417130313
- ID: 169827
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Аннотация
Micro hydration structures of the sodium ion, [Na(H2O)n]+, n = 1–12, were probed by density functional theory (DFT) at B3LYP/aug-cc-pVDZ level in both gaseous and aqueous phase. The predicted equilibrium sodium–oxygen distance of 0.240 nm at the present level of theory. The four-, five- and six-coordinated cluster can transform from each other at the ambient condition. The analysis of the successive water binding energy and natural charge population (NBO) on Na+ clearly shows that the influence of Na+ on the surrounding water molecules goes beyond the first hydration shell with the hydration number of 6. The Car-Parrinello molecular dynamic simulation shows that only the first hydration sphere can be found, and the hydration number of Na+ is 5.2 and the hydration distance (rNa–O) is 0.235 nm. All our simulations mentioned in the present paper show an excellent agreement with the diffraction result from X-ray scattering study.
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Zhou Yongquan
Institute of Salt Lakes
Автор, ответственный за переписку.
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008
Fang Chunhui
Institute of Salt Lakes
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008
Fang Yan
Institute of Salt Lakes
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008
Zhu Fayan
Institute of Salt Lakes
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008
Ge Haiwen
Institute of Salt Lakes
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008
Liu Hongyan
Institute of Salt Lakes; University of Chinese Academy of Sciences
Email: yongqzhou@isl.ac.cn
Китай, Xining, 810008; Beijing, 100049