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Structures and Properties of CoB19+/0/– Clusters

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journal contribution
posted on 18.12.2020, 15:05 by Qi Liang Lu, Qi Quan Luo
A global search for the lowest energy structure of Co atom-doped boron clusters (CoB19+, CoB19, and CoB19 clusters) was conducted. The lowest energy structures of them are remarkably different from those of B20 and CoB18 clusters. CoB19+ clusters have a bowl-shaped geometry, where the Co atom is at the bottom of the bowl and is coordinated with eight B atoms. The CoB19 cluster presents seven- and eight-membered B rings. The CoB19 cluster can be viewed as a structure that evolves from a Co-doped boron plane. The coordination number of CoB19 and CoB19 clusters are 16 and 14, respectively. Several low-lying isomers have quasi-planar structures for the CoB19 cluster. Some properties including charge transformation and distribution, HOMO–LUMO gaps, molecular orbital distribution, and stability of neutral CoB19 are discussed. CoB19+ and CoB19 exhibit magnetism with a net moment of 1.0 and 0.94 μB because of odd number of electrons.