Donor-acceptor duality of the transition-metal-like B₂ core in core-shell-like metallo-borospherenes La₃&[B₂@B₁₇]^- and La₃&[B₂@B₁₈].

ABSTRACT: Transition-metal doping induces dramatic structural changes and leads to earlier planar → tubular → spherical → core-shell-like structural transitions in boron clusters. Inspired by the newly discovered spherical trihedral metallo-borospherene D _3h La₃&B₁₈ ^- (1) (Chen, et al., Nat. Commun., 2020, 11, 2766) and based on extensive first-principles theory calculations, we predict herein the first and smallest core-shell-like metallo-borospherenes C _2v La₃&[B₂@B₁₇]^- (2) and D _3h La₃&[B₂@B₁₈]^- (3) which contain a transition-metal-like B₂ core at the cage center with unique donor-acceptor duality in

SUBMITTER: Zhao XY 

PROVIDER: S-EPMC9056772 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature