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• W2092198028 abstract "Density functional theory has been used to investigate the surface relaxation of Cu2O(100) and the adsorption of NO. The calculations indicate the formation of surface copper dimers on relaxation coupled with a large contraction of the spacing between the first and second layers. Local density of states for atoms in the top three layers shows that the third layer copper atoms have the greatest change in bonding character. Adsorption energies have been calculated for the N-down and O-down adsorption of NO on the Cu2" @default.
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• W2092198028 date "2000-10-01" @default.
• W2092198028 modified "2023-09-29" @default.
• W2092198028 title "A density functional theory study of the surface relaxation and reactivity of Cu2O(100)" @default.
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• W2092198028 doi "https://doi.org/10.1016/s0039-6028(00)00678-6" @default.
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