中国物理B ›› 2016, Vol. 25 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/25/12/123601
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
Jiang Meng(孟江)
Jiang Meng(孟江)
摘要:
In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COScn (n=2-8, 13) clusters. The results demonstrate that COScn (n=2-8, 13) clusters have the large adsorption energies of which the values are over 3.6 eV, and the elongations of C-O bond length exceed 20% in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Scn cluster.
中图分类号: (Electronic and magnetic properties of clusters)