Electronic structures and hydrogen bond network of ambient water and amorphous ices
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Electronic structures and hydrogen bond network of ambient water and amorphous ices
- 发表刊物：
- Chem. Phys. Lett.
- 摘要：
- We calculate the electronic structure of ambient liquid water (ALW) at 298K under a pressure of 0.1MPa using first principle molecular dynamics based on density functional theory. The effect of hydrogen bond (H-bond) on the electronic structure is focused by comparing partial densities of states of low-density amorphous ice (LDA) at 77K and ALW. The results show that the H-bond number in LDA is larger than that in ALW. More complex H-bond networks of ALW than that of LDA have also been found by classical molecular dynamics calculations.
- 合写作者：
- C. He, J. S. Lian, Q. Jiang
- 卷号：
- 437
- 页面范围：
- 45-49.
- 是否译文：
- 否
- 发表时间：
- 2007-03-22