中国物理B ›› 2014, Vol. 23 ›› Issue (2): 26103-026103.doi: 10.1088/1674-1056/23/2/026103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

New observations on hydrogen bonding in ice by density functional theory simulations

张鹏, 刘扬, 于惠, 韩圣浩, 吕英波, 吕茂水, 丛伟艳   

  1. School of Space Science and Physics, Shandong University, Weihai 264209, China
  • 收稿日期:2013-05-19 修回日期:2013-08-10 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11075094).

New observations on hydrogen bonding in ice by density functional theory simulations

Zhang Peng (张鹏), Liu Yang (刘扬), Yu Hui (于惠), Han Sheng-Hao (韩圣浩), Lü Ying-Bo (吕英波), Lü Mao-Shui (吕茂水), Cong Wei-Yan (丛伟艳)   

  1. School of Space Science and Physics, Shandong University, Weihai 264209, China
  • Received:2013-05-19 Revised:2013-08-10 Online:2013-12-12 Published:2013-12-12
  • Contact: Zhang Peng E-mail:zhangpeng@sdu.edu.cn
  • About author:61.50.Lt; 61.66.Fn; 31.15.E-
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11075094).

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摘要： In this paper, we report on a series of computational simulations on hydrogen bonding in two ice phases (Ih and Ic) using CASTEP with PW91 and RPBE exchange–correlation based on ab initio density functional theory. The strength of the H-bond is correlated with intramolecular O–H stretching, and the energy splitting exists for both the H-bond and covalent O–H stretching. By analyzing the dispersion relationship of ω(q), we observe the separation of the longitudinal optic (LO) mode from transverse optic (TO) mode at the gamma point, seemingly interpreting the controversial two H-bond peaks in the vibrational spectrum of ice recorded by inelastic incoherent neutron scattering experiments. The test of ambient environment on phonon density of sates (PDOS) shows that the relaxed tetrahedral structure is the most stable structural configuration for water clusters.

关键词: density functional theory, ice, hydrogen bonding, LO–, TO splitting

Abstract: In this paper, we report on a series of computational simulations on hydrogen bonding in two ice phases (Ih and Ic) using CASTEP with PW91 and RPBE exchange–correlation based on ab initio density functional theory. The strength of the H-bond is correlated with intramolecular O–H stretching, and the energy splitting exists for both the H-bond and covalent O–H stretching. By analyzing the dispersion relationship of ω(q), we observe the separation of the longitudinal optic (LO) mode from transverse optic (TO) mode at the gamma point, seemingly interpreting the controversial two H-bond peaks in the vibrational spectrum of ice recorded by inelastic incoherent neutron scattering experiments. The test of ambient environment on phonon density of sates (PDOS) shows that the relaxed tetrahedral structure is the most stable structural configuration for water clusters.

Key words: density functional theory, ice, hydrogen bonding, LO–TO splitting

中图分类号:  (Crystal binding; cohesive energy)

  • 61.50.Lt
61.66.Fn (Inorganic compounds)