1981
DOI: 10.1063/1.442225
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The water monomer on the prism face of ice and above a four layer ice basal face ledge: An effective pair potential model

Abstract: A previous study of the water monomer on the basal faces of ice is extended to consider the interaction of the water molecule with a rigid prism face of ice and with an ice basal face ledge. The effective central force H2O–H2O potentials of Stillinger and Rahman are used to generate maximal binding energy surfaces for the H2O adsorbed on the sample substrates. The results indicate that the prism face of ice binds the water molecule more strongly than the basal faces, and the step on the basal face serves to ex… Show more

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Cited by 21 publications
(9 citation statements)
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“…The thinnest film (175 nm) gave a value of 3.9 kcal mol -1 , which we postulate is an upper limit for “pure” surface diffusion, E dif . This is in accord with theoretical calculations which predict a barrier of 2.5−3 kcal mol -1 for the diffusion of H 2 O on the basal and prism faces of crystalline ice, respectively …”
Section: Discussionsupporting
confidence: 91%
“…The thinnest film (175 nm) gave a value of 3.9 kcal mol -1 , which we postulate is an upper limit for “pure” surface diffusion, E dif . This is in accord with theoretical calculations which predict a barrier of 2.5−3 kcal mol -1 for the diffusion of H 2 O on the basal and prism faces of crystalline ice, respectively …”
Section: Discussionsupporting
confidence: 91%
“…The results in Figure show that no measurable surface diffusion of H 2 18 O was observed on the time scale of the LITD experiment. These results set an upper limit of D S ≤ 5 × 10 -9 cm 2 /s on the H 2 18 O surface diffusion coefficient at 140 K. This negligible surface diffusion may be surprising considering previous theoretical investigations. , These calculations of H 2 O surface diffusion have been performed on the basal and prism faces of ice and have predicted surface diffusion barriers using different theoretical models. Activation barriers of E S = 2.5 kcal/mol and E S = 3.0 kcal/mol have been calculated for H 2 O surface diffusion on the basal and prism ice faces, respectively .…”
Section: Discussionmentioning
confidence: 74%
“…These results set an upper limit of D S ≤ 5 × 10 -9 cm 2 /s on the H 2 18 O surface diffusion coefficient at 140 K. This negligible surface diffusion may be surprising considering previous theoretical investigations. , These calculations of H 2 O surface diffusion have been performed on the basal and prism faces of ice and have predicted surface diffusion barriers using different theoretical models. Activation barriers of E S = 2.5 kcal/mol and E S = 3.0 kcal/mol have been calculated for H 2 O surface diffusion on the basal and prism ice faces, respectively . More recent calculations including surface relaxation obtain activation barriers of E S = 3.7−6.4 kcal/mol on the basal face of crystalline ice…”
Section: Discussionmentioning
confidence: 74%
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“…It seems clear, however, that this activation energy should be on the order of, or less than, the barrier to diffusion along a surface rich in three-coordinated molecules. The value of the barrier to diffusion of the H 2 O monomer on the ordered (rich in three-coordinated H 2 O molecules) basal and prism faces of hexagonal ice E m = 2.5−3.0 kcal mol -1 has been obtained theoretically . The value of E d thus can be estimated as 8 < E d < 11 kcal mol -1 .…”
Section: Discussionmentioning
confidence: 98%