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 is

SUBMITTER: Lu QL 

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

REPOSITORIES: biostudies-literature