AB-INITIO STUDIES ON PD-N-CO(N=1-SIMILAR-TO-7) CLUSTER-MODELS
- 化学化工－已发表论文 
Ab initio calculations with relativistic effective core potential have been performed to study Pd-n-CO clusters with n ranging from 1 to 7. Attention has been focused on the comparison between the results of ''Lowest Spin State Principle'' and those of ''Metallic State Principle''. Better agreement between metallic Pd-n-CO clusters and CO/Pd chemisorption systems demonstrates that the ''Metallic State Principle'' overweighs the ''Lowest Spin State Principle''. According to the ''Metallic State Principle'' the bonding mechanism in CO/Pd adsorption system can be described as CO(5 sigma)-->Pd(5sp)sigma donation and Pd(5sp)-->CO(2 pi*)pi backdonation.