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Density functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and
correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) copper and silver
surfaces simulated by Cu, and Ag, clusters. Binding energies, equilibrium distances and harmonic vibrational frequencies
are in good agreement with the available experimental and high level theoretical data. An ionic contribution is found in the
bonds between N and 0 and Cu and Ag clusters. Metal d orbitals are involved in the covalent part of the bond.
CitationTorras, J. [et al.]. Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces. "Journal of molecular catalysis A. Chemical", 23 Maig 1997, vol. 119, núm. 1-3, p. 387-392.
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