Interaction of NCO with small silver clusters: A density functional study

Density functional calculations have been carried out for AgnNCO−, AgnNCO, AgnNCO+ and AgnNCO2+ clusters with n ⩽ 6. It was found that for small n, charge state has a strong influence on 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 to three-dimensional structure. In comparison with free NCO, the N-C distances decrease and the C-O distances increase in AgnNCO− and AgnNCO, while quite the reverse can be found in AgnNCO− and AgnNCO2+. The NCO binding energy has a clear odd-even oscillation behavior.