Abstract
As the first step of cluster-assembled materials, it is crucial to design stable clusters. In this paper, a type of D3h symmetry 15-coordinate core-shell superatoms TM@Li15 is proposed by encapsulating a transition-metal atom (TM = Sc, Ti, Y, Zr, Nb, Hf, and Ta) into the Li15 cage, of which the center is located in the assigned transition-metal atom. The unique structures are identified as the global minima through CALYSPO structure prediction method and frequency calculations. Energy calculations also confirm that they are very stable. Molecular orbital analysis reveals that all the D3h symmetry isomers TM@Li15 (TM = Sc, Ti, Y, Zr, Nb, Hf, and Ta) are with the superatomic properties, where their stability can be well understood based on the superatom and magnetic superatom models. Our findings enrich the superatom family and may offer building units for cluster-assembling materials.
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