Pd~n-CO(n=1～7)簇模型的从头算研究

1. 厦门大学化学系 固体表面物理化学国家重点蔃27670-676
• 发布日期:1995-07-15

Ab initio studies on Pd~n-CO(n=1～7) cluster models

XU XIN;WANG NANQIN;LU XIN;ZHANG QIANER

• Published:1995-07-15

Ab initio calculations with relativistic effective core potential have been performed to study Pdn-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(5σ)→Pd(5sp) σ donation and Pd(5sp)→CO(2π^*) π backdonation.