Surface energy and surface proton order of the ice Ih basal and prism surfaces

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	Surface energy and surface proton order of the ice Ih basal and prism surfaces
	Pan, D ; Liu, LM ; Tribello, GA ; Slater, B ; Michaelides, A ; Wang, EG
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2010
卷号	22 期号:7
关键词	MOLECULAR-DYNAMICS SIMULATIONS AB-INITIO CRYSTAL-SURFACES HEXAGONAL ICE WATER DENSITY ADSORPTION APPROXIMATION DISSOCIATION SCATTERING
ISSN号	0953-8984
通讯作者	Pan, D (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100190, Peoples R China.
中文摘要	Density-functional theory (DFT) is used to examine the basal and prism surfaces of ice Ih. Similar surface energies are obtained for the two surfaces; however, in each case a strong dependence of the surface energy on surface proton order is identified. This dependence, which can be as much as 50% of the absolute surface energy, is significantly larger than the bulk dependence (< 1%) on proton order, suggesting that the thermodynamic ground state of the ice surface will remain proton ordered well above the bulk order-disorder temperature of about 72 K. On the basal surface this suggestion is supported by Monte Carlo simulations with an empirical potential and solution of a 2D Ising model with nearest neighbor interactions taken from DFT. Order parameters that define the surface energy of each surface in terms of nearest neighbor interactions between dangling OH bonds (those which point out of the surface into vacuum) have been identified and are discussed. Overall, these results suggest that proton order-disorder effects have a profound impact on the stability of ice surfaces and will most likely have an effect on ice surface reactivity as well as ice crystal growth and morphology. S Supplementary data are available from stacks.iop.org/JPhysCM/22/074209/mmedia
收录类别	SCI
资助信息	NSFC; Alexander von Humboldt; EURYI; EPSRC [EP/F067496]; European Research Council
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/54166]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Pan, D,Liu, LM,Tribello, GA,et al. Surface energy and surface proton order of the ice Ih basal and prism surfaces[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2010,22(7).
APA	Pan, D,Liu, LM,Tribello, GA,Slater, B,Michaelides, A,&Wang, EG.(2010).Surface energy and surface proton order of the ice Ih basal and prism surfaces.JOURNAL OF PHYSICS-CONDENSED MATTER,22(7).
MLA	Pan, D,et al."Surface energy and surface proton order of the ice Ih basal and prism surfaces".JOURNAL OF PHYSICS-CONDENSED MATTER 22.7(2010).