Density functional study on Si2CmN (m = 2–10) clusters

Abstract

Structures, vibrational frequencies, and energies of Si2CmN (m = 2–10) clusters have been investigated using the B3LYP density functional theory (DFT) method with a 6-311G* basis set. The character of the chemical bond and thermodynamic stability of isomers has been discussed. The results show that all Si2CmN (m = 2–10) clusters form linear structures, which are in doublet states. Si atoms favor bonding to the ends of C and N linear chains. The clusters with an even m are more stable.