Density-functional calculations of atomic and molecular adsorptions on 55-atom metal clusters: Comparison with (111) surfaces

Density-functional calculations were performed to study the molecular (CO and O-2) and atomic (H and O) adsorptions oil four icosahedral clusters composed of 55 atoms (Pt-55, Au-55, Cu-55 and Pt42Ru13) and corresponding (1 1 1) flat surfaces. It was found that all adsorption energies become larger on clusters than on (1 1 1) surfaces. It was also found that the site preference of adsorption oil Au-55 is quite different from that on Pt-55. (c) 2005 Elsevier B.V. All rights reserved.