Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5377047 | Chemical Physics | 2006 | 7 Pages |
Abstract
Periodic, self-consistent density functional theory calculations have been employed to investigate hydrogen adsorption on and absorption in Cu(1Â 1Â 1) surface. It turns out that subsurface site adsorption was not preferred below 1Â ML coverage. This result does not support the observations reported by Lee and Plummer that subsurface site was preferred at high coverage (between 0.5 and 0.66Â ML) [Surf. Sci. 498 (2002) 229]. The loss peak of 928Â cmâ1 assigned to absorbed H at a subsurface site in their work has been attributed to asymmetric stretching mode for surface threefold hollow site adsorption, resulting from a reduced symmetry of adsorbed hydrogen from our calculations.
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Authors
J.L. Nie, H.Y. Xiao, X.T. Zu,