摘要：The minimum-energy configurations and energetic properties of the ArN-CO2 （N=1-19） van der Waals clusters were investigated by a simulated annealing algorithm. A newly developed Ar-CO2 potential energy surface together with the Aziz Ar-Ar interaction potential was employed to construct the high dimensional potential functions by pairwise additive approximation. The global minimal conformations were optimized by sampling the glassy phase space with a circumspectively formulated annealing schedule. Unlike the lighter agg-CO2 clusters, the size-dependent structural and energetic characteristics of ArN-CO2 exhibit a different behavior. The dramatically variations with number of solvent were found for small clusters. After the completion of the first solvation shell at N=17, the clusters were evolved more smoothly.

摘要：Density functional theory calculations within the generalized gradient approximation(GGA) have been carried out to study the structural and vibrational properties of carbon monoxide adsorption on Rh(111) surface. The optimized geometries, adsorption energies and vibrationalfrequencies have been obtained and the preferred binding sites have been determined. Theresults show that at low coverage CO prefers to adsorb at top site and at high coverage one molecule occupies top site while the two other molecules occupy hcp and fcc hollow sitesrespectively. The investigation of the vibrational properties of CO chemisorption on Rh(111) shows that the top C-O stretching frequency increases along with the increase of the coverage. The site assignments, optimized geometries and calculated vibrational frequencies are found to be in good agreement with the experimental results.