Small-cluster analogs of CO adsorption on Cu/Ru(0001): Total-energy and carbon-metal stretch frequency calculations
作者： Pei-Lin Cao , D. E. Ellis , A. J. Freeman , Qing-Qi Zheng , S. D. Bader
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摘要: Total energies as a function of carbon-metal-layer separation and carbon-metal perpendicular stretch frequencies are calculated for small clusters configured to be analogs the chemisorption system CO on Cu/Ru(0001). The (with 7--10 metal atoms) include CO/Cu(111) CO/Ru(0001) with on-top threefold binding sites. latter more stable in both cases. Mixed-metal also studied (i) bound Cu proximity Ru (ii) Cu. former, case (i), show enhanced respect pure Cu, latter, (ii), weakened Ru. Possible precursor intermediate states described commensurate incommensurate epitaxy. Bonding sublayers through adlayer is described. results discussed conjunction previous experimental findings, anticipate future vibrational characterizations.
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