Configuration evolution of Aln(n=3,4,6,13,19) clusters studied using linear synchronous transit method
(1.湖南大学 材料科学与工程学院, 长沙 4100822.哈尔滨工业大学，哈尔滨1500013.湖南大学 物理与微电子科学学院，长沙 4100824.Department of Physics, Hunan University, Changsha 410082, China)
Abstract: The evolution of configurations of Aln (n=3,4,6,13,19) clusters were investigated using linear synchronous transit (LST) method. The stable structures of Al3, Al4, Al6, Al13, Al19 clusters were confirmed to be triangle, rhombus, octahedron, icosahedron and double icosahedron, respectively. For Al6 and Al19 clusters there are metastable structures of parallelogram and octahedron, respectively, whereas in the Al3, Al4 and Al13 clusters, no metastable configuration are validated. A large energy gap and a low energy barrier between the parallelogram and the octahedron of the Al6 cluster indicate the transformation from its metastable configuration to stable octahedron to be rather easy. By contrast, a small energy gap and a high energy barrier between the stable and metastable structures of Al19 cluster mean its configuration evolution from the octahedron to the double icosahedron occurs hardly, therefore the metastable octahedron configuration of Al19 cluster can be extensively detected in experiments and simulations.
Key words: first-principles calculation; linear synchronous transit method; Al cluster; configuration evolution