Density functional theory study of neutral AlS_n(n=2–9) clusters

This paper investigates the geometrical structures and relative stabilities of neutral AlS_n(n=2–9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level. The ground state structures of the AlS_n show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlS_n clusters. The structures of pure S_n are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlS_n(n=2–9) clusters, AlS₄ and AlS₆ are the most stable.