科研之友
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摘要
The equilibrium structures, stabilities, magnetic, and spectroscopic properties of small-sized AlxZry (x + y <= 9) alloy clusters have been systematically investigated within the framework of density functional theory. We found that the structures of bimetallic clusters prefer to form the same motif as their corresponding pure Al or Zr clusters and chirality turns up in mixed clusters with x + y = 6; 8 and 9. Computations of VCD and VROA spectra confirmed the chirality of these clusters. For a given cluster size, the most favorable mixing occurs when the ratio of Al: Zr is approximatively equal to 1. The total magnetic moments depend not only on the configuration but also on the composition of the clusters.
- 出版日期2017-11
- 单位山西师范大学
