بدون زمان بندی
نویسندگان: Abdolhakim pangh, Alireza Hanafi, Mikael gharavi
زمان بندی: بدون زمان بندی
خلاصه مقاله: In this project, Investigated the adsorption of CO molecule....
In this project, Investigated the adsorption of CO molecule on the bimetallic Cu5Sc and Cu6Sc+ clusters, theoretically by means of the B3PW91 hybrid density functional method using 6-311++G** basis set for O and C atoms and LANL2DZ basis set for Cu and Sc atoms . The results show that the majority of the adsorption, as well as chemisorption and, except in a few cases, there was no bond dissociation and not occurred the atomic adsorption in cluster. Analyses of changes in bond lengths of the adsorbed molecules and changes Mulliken Charge, show that the CO molecules mainly act as electron acceptor and metallic nanoclusters act as electron donor. Spatial distribution analysis of frontier molecular orbital of bare clusters, show that they have high contribution on Sc and edge Cu atoms.