Related Experiment Video
Updated: Jun 26, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
A density functional study of the interaction of NCO with small copper clusters
Shuang Zhao1, YunLai Ren, JianJi Wang
1School of Chemical Engineering, Henan University of Science and Technology, Luoyang, Henan 471003, People's Republic of China.
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.
Related Concept Videos
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Valence Bond Theory
Bonding in Metals
Coordination Number and Geometry

