Journal
SOLID STATE IONICS
Volume 310, Issue -, Pages 24-29Publisher
ELSEVIER
DOI: 10.1016/j.ssi.2017.08.004
Keywords
Nanosized rhenium clusters; Geometries; Relative stabilities; Electronic properties; Growth-pattern behaviors
Categories
Funding
- Yong Teacher Training Program of Shanghai [A1-5701-16-014-55]
- Shanghai Dianji University [16JCXK02]
- University Student Innovation Program of Shanghai [A1-5701-16-011-03-82]
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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.
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