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• W2047435523 abstract "The interaction of atomic oxygen above the Cu(100) and Ag(110) surfaces has been studied through the ab initio molecular orbital cluster model approach. In a first step, ideal surface geometries have been used. Further, oxygen induced relaxation of the substrate has also been considered. Equilibrium distances and binding energies have been obtained and compared with available experimental data. Finally, an analysis of the nature of the interaction has also been carried out. Final results show that oxygen is located 0.2 Å above the ideal surface and that relaxation of the metal atoms is very important. The analysis of dipole moment curves and of the effects on the equilibrium distance which are induced by a uniform electric field permits us to conclude that the interaction is highly ionic, with a charge transfer of about 1 electron. From the calculated binding energies, the oxygen interaction on Cu(110) appears to be stronger than on Ag(110)." @default.
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• W2047435523 date "1994-01-01" @default.
• W2047435523 modified "2023-09-26" @default.
• W2047435523 title "Atomic oxygen chemisorption on Cu(110) and Ag(110): an ab initio study" @default.
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• W2047435523 doi "https://doi.org/10.1016/0039-6028(94)91290-4" @default.
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