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doi:10.1016/0039-6028(86)90099-3 
Copyright © 1986 Published by Elsevier Science B.V. All rights reserved.
Surface science letters
Modification of Cu-H bonding near a Ru(0001) surface
Received 31 March 1986;
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Abstract
Surface linearized augmented plane wave (SLAPW) total energy calculations are used to study differences between Cu-H bonding on Cu(111) and on a pseudomorphic Cu monolayer on a Ru(0001) substrate. Bond lengths and vibration frequencies for H(1 × 1)/Cu(1 × 1)/Ru(0001) versus H(1 × 1)/Cu(111) roughly obey an “effective medium” picture: the H atoms prefer to reside at a particular clean-surface charge density (0.013–0.015 au), and vibrate along the surface normal with a frequency, ω
, proportional to the local, clean-surface normal charge density gradient. This results in a predicted 20% reduction of ω on Cu(1 × 1)/Ru(0001) surface relative to ω for Cu(111). At the same time, the weakening of the Cu-Cu bond when a Cu(111) layer is strained to fit pseudomorphically on Ru(0001) is partially compensated by the fact that the Cu-Ru bonding is stronger than Cu-Cu. Thus the binding energy of a H monolayer on Cu(1 × 1)/Ru(0001) is calculated to be only 0.05 eV/H greater than on Cu(111).
