Ab initio studies of lead-sulfur binary PbnSn-1+ (n=2 similar to 4) clusters

The possible structures of PbnSn-1+(n = 2 similar to 4) clusters have been studied by using density functional theory (B3LYP) method. It shows that th e most stable isomers are Pb2S+ (C-2v), Pb3S2 (+) ( C2(v)) and Pb4S3+ (C-3v ),The most stable forms of the clusters. Meanwhile, the energies of the low est unoccupied molecular orbitals (LUMO) are very low, this makes it easy f or them to get an electron. II demonstrates that the corresponding neutral clusters exist stably.