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.
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) New observations on hydrogen bonding in ice by density functional theory simulations 2014 Chin. Phys. B 23 026103
[1]
Ford R C, Ruffle S V, Michalarias I, Beta I, Miller A and Li J C 2004 J. Am. Chem. Soc. 126 4682
[2]
Zhang P, Han S H, Zhang Y, Ford R C and Li J C 2008 Chem. Phys. 345 196
[3]
Ren X P, Zhou B, Li L T and Wang C L 2013 Chin. Phys. B 22 016801
[4]
He J X, Lu H J, Liu Y, Wu F M, Nie X C, Zhou X Y and Chen Y Y 2012 Chin. Phys. B 21 054703
[5]
Li J C and Ross D K 1993 Nature 365 327
[6]
Li J C 1996 J. Chem. Phys. 105 6733
[7]
Dang L X and Chang T M 1997 J. Chem. Phys. 106 8149
[8]
Burnham C J, Li J C and Leslie M 1997 J. Phys. Chem. B 101 6192
[9]
Burnham C J, Li J C, Xantheas S S and Leslie M 1999 J. Chem. Phys. 110 4566
[10]
Dong S L and Li J C 2000 Physica B 276–278 469
[11]
Plummer P L M 2007 Physics and Chemistry of Ice (London: Royal Society of Chemistry) p. 505
[12]
Aswani R and Li J C 2007 J. Mol. Liq. 134 120
[13]
Tse J S and Klug D D 1995 Phys. Lett. A 198 464
[14]
Zhang P, Tian L, Zhang Z P, Shao G and Li J C 2012 J. Chem. Phys. 137 044504
[15]
Zhang P, Han S H, Yu H and Liu Y 2013 RSC Adv. 3 6646
[16]
Morrison I and Jenkins S 1999 Physica B 263–264 442
[17]
He X, Sode1 O, Xantheas S S and Hirata S 2012 J. Chem. Phys. 137 204505
[18]
Klug D D, Tse J S and Whalley E 1991 J. Chem. Phys. 95 7011
[19]
Fletcher N H 1970 The Chemical Physics of Ice (Cambridge: Cambridge University Press)
[20]
Brill Von R and Tippe A 1967 Acta Crystallogr. 23 343
[21]
Kuhs W F and Lehmann M S 1981 Nature 294 432
[22]
Kuhs W F and Lehmann M S 1983 J. Phys. Chem. 87 4312
[23]
Sim F, St-Amant A, Papai I and Salahub D R 1992 J. Am. Chem. Soc. 114 4391
[24]
Pauling L 1935 J. Am. Chem. Soc. 57 2680
[25]
Bernal J D and Fowler R H 1933 J. Chem. Phys. 1 515
[26]
Parravicini G P and Resca L 1973 Phys. Rev. B 8 3009
[27]
Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Zeitschrift für Kristallographie 220 567
[28]
Henry C H and Hopfield J J 1965 Phys. Rev. Lett. 15 964
[29]
Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116
[30]
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[31]
Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
[32]
Kuo J L and Klein M L 2004 J. Phys. Chem. B 108 19634
[33]
Klug D D and Whalley E 1978 J. Glaciology 21 55
[34]
Marchi M, Tse J S and Klein M L 1987 J. Chem. Soc. Faraday Trans. 83 1867
[1]
Strain compensated type II superlattices grown by molecular beam epitaxy Chao Ning(宁超), Tian Yu(于天), Rui-Xuan Sun(孙瑞轩), Shu-Man Liu(刘舒曼), Xiao-Ling Ye(叶小玲), Ning Zhuo(卓宁), Li-Jun Wang(王利军), Jun-Qi Liu(刘俊岐), Jin-Chuan Zhang(张锦川), Shen-Qiang Zhai(翟慎强), and Feng-Qi Liu(刘峰奇). Chin. Phys. B, 2023, 32(4): 046802.
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