【摘 要】
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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,Al
【机 构】
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School of Materials Science and Engineering
论文部分内容阅读
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.
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