科研之友
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摘要
The stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re-n (n = 2-16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re-n (n = 2-16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re-n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re-n (n = 6-16) display an oscillatory feature at large-sized Re-n clusters. From the calculated magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re-6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.
