Heteroborospherene clusters Ni_n ∈ B₄₀ (n = 1-4) and heteroborophene monolayers Ni₂ ∈ B₁₄ with planar heptacoordinate transition-metal centers in η⁷-B₇ heptagons.

ABSTRACT: With inspirations from recent discoveries of the cage-like borospherene B₄₀ and perfectly planar Co ∈ B₁₈^- and based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of the novel planar Ni ∈ B₁₈ (1), cage-like heteroborospherenes Ni_n ∈ B₄₀ (n = 1-4) (2-5), and planar heteroborophenes Ni₂ ∈ B₁₄ (6, 7) which all contain planar or quasi-planar heptacoordinate transition-metal (phTM) centers in η⁷-B₇ heptagons. The nearly degenerate Ni₂ ∈ B₁₄ (6) and Ni₂ ∈ B₁₄ (7) monolayers are predicted to be metallic in nature, with Ni₂ ∈ B₁₄ (6) composed of interwoven bo

SUBMITTER: Li HR 

PROVIDER: S-EPMC5515878 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature