D Sharafie - Department of Chemistry, Semnan University, P.O. Box. 35131-19111, Semnan, Iran
A Arab - Department of Chemistry, Semnan University, P.O. Box. 35131-19111, Semnan, Iran

In this work, adsorption of CO on Ag nanoclusters are studied using density functional theory. The B3PW91 hybrid functional along with the 6-31+G* and LANL2DZ basis sets are used for all of the calculations. Adsorption energies, HOMO-LUMO gaps and vibrational properties of the cluster-CO are analysed

: Ag nanocluster, DFT, CO adsorption