Structural and electronic properties of SbnAl(0,±1) (n = 1-10) clusters using density-functional theory

We used the density functional theory (DFT) with the unrestricted B3LYP exchange-correlation potential and LanL2DZ basis sets to optimize the geometries of SbnAl and SbnAl±1 (n = 1-10) clusters. We mainly utilized Gaussian 03 W software to calculate the data. In order to find the most stable structure of each isomer, we calculated the total energy, the spin multiplicity (S), point group symmetry (PG), the electronic state (State), and the average bond lengths of Sb-Al bond and Sb-Sb bond (R1 and R2). Through the calculations and analysis of these data, we found the ground state structure of each group isomer. By discussing the average binding energy (Eb), fragmentation energy (Ef), and the second-order energy difference (Δ2E), the stabilities of the SbnAl (0,±1) clusters were studied. The results of the electron transfer show that the Sb4Al and Sb8Al clusters are different with the other neutral clusters. In order to study the electric properties of SbnAl (0,±1) clusters, the energy gap (Eg) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), AEA, VDE, AIP, and VIP were calculated. Besides, the magnetic moment of the positive and negative clusters have the same effects when n = 2-9.