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Structures and Properties of CoB₁₉ ^+/0/- Clusters.

ABSTRACT: 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 μ_B because of odd number of electrons.

SUBMITTER: Lu QL

PROVIDER: S-EPMC7808133 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Structures and Properties of CoB19 +/0/- Clusters.

Lu Qi Liang QL Luo Qi Quan QQ

ACS omega 20201218 1

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 c ...[more]

PMID: 33458542

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