Theoretical study of nitric oxide adsorption on Au clusters.
The adsorption properties of NO molecule on anionic, cationic, and neutral Au(n) clusters (n=1-6) are studied using the density functional theory with the generalized gradient approximation, and with the hybrid functional. For anionic and cationic clusters, the charge transfer between the Au clusters and NO molecule and the corresponding weakening and elongation of the N-O bond are essential factors of the adsorption. The neutral Au clusters have also remarkable adsorption ability to NO molecule. The adsorption energies of NO on the cationic clusters are generally greater than those on the neutral and anionic clusters.
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Xunlei
X
Ding
Zhenyu
Z
Li
Jinlong
J
Yang
J G
JG
Hou
Qingshi
Q
Zhu