A Gaussian-3 investigation on the stabilities and bonding of the nine N10 clusters

A Gaussian-3 investigation has been performed to examine the stabilities of the nine N10 isomers. G3 energies at 0K, enthalpies and heats of formation at 298K have been calculated. The most stable structure is VIII, which consists of three five-membered rings with a bowl-shape structure. The thermodynamic stability trend of the nine N10 clusters is VIII > V > IX > VII > IV > VI > III > I > II, which is different from the previous theoretical results. Natural bond orbital (NBO) and atom in molecules (AIM) analysis have been carried out to study the bonding of these isomers.