title: A density functional study of the interaction of NCO with small copper clusters.
abstract: Density functional calculations have been carried out for Cu(n)NCO(-), Cu(n)NCO, Cu(n)NCO(+), and Cu(n)NCO(2+) clusters. It was found that for small n, charge state has a strong influence on the NCO location site. The ground states of the neutral and anionic complex clusters have a dominantly planar structure while most of the cationic complex clusters prefer three-dimensional structures. The electrostatic interaction is essential for the Cu-NCO bonding, while covalent interaction through 2pi donation strongly enhances the bonding. In neutral and anionic species the N-C bonds are strengthened and the C-O bonds are weakened, while in cationic species all the C-O distances decrease and the N-C distances can be slightly elongated in some cases, which is related to a higher NCO reactivity toward NO and O(2) to form N(2) over the positively charged Cu(n)(delta+) sites than that over the metallic Cu(n) sites.
authors.affiliation: School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan 471003, People's Republic of China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Zhao
authors.forename: YunLai
authors.initials: Y
authors.lastname: Ren
authors.forename: JianJi
authors.initials: J
authors.lastname: Wang
authors.forename: WeiPing
authors.initials: W
authors.lastname: Yin