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. J PHYS-CONDENS MAT , 22 (7) , Article 074209. 10.1088/0953-8984/22/7/074209.
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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
|Title:||Surface energy and surface proton order of the ice Ih basal and prism surfaces|
|Keywords:||MOLECULAR-DYNAMICS SIMULATIONS, AB-INITIO, CRYSTAL-SURFACES, HEXAGONAL ICE, WATER, DENSITY, ADSORPTION, APPROXIMATION, DISSOCIATION, SCATTERING|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
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