Current location: JICS Archive > Vol. 8 > No. 3 > Articles : 16

All-electron Scalar Relativistic Calculation of the Adsorption of NCO Species onto Small Copper Clusters

X.-J. Kuang^{a, b,}*, X.-Q. Wang^a,* and G.-B. Liu^a

^aCollege of Physics, Chongqing University, Chongqing, 400044, China
^bSchool of Science, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China

An all-electron scalar relativistic calculation of Cu_nNCO (n = 1-13) clusters has been made using density functional theory with the generalized gradient approximation at BLYP level. In all Cu_nNCO clusters, the NCO species prefered to occupy the single-fold coordination site and the small copper cluster tended to bond with the nitric. The Cu_n structures were only distorted slightly and the NCO species retained linear structure. The N-C bond-length contraction and C-O bond-length elongation were observed clearly. The reactivity enhancement of NCO species toward CO₂ was obvious. But, no reactivity enhancement of NCO to form N₂ related to the N-C bond strength could be observed. It seems that the NCO species is more favorably adsorbed by odd-numbered small copper clusters, relatively. Some discrepancies between our work and earlier works were found which may be explained in terms of the scalar relativistic effect. Further studies to focus on the reactivity enhancement of NCO to form N₂ are clearly in order.

Keywords: Small copper cluster, NCO species, Adsorption, All-electron scalar relativistic calculations