Boron-doped scandium clusters B@Sc _<i>n</i>-1 ^-/0/+ with <i>n</i> = 2-13: uncovering the smallest endohedrally doped cages.

ABSTRACT: A comprehensive study using density functional theory with the PBE functional and the Def2-TZVP basis set investigates the pure Sc _n ^+/0/- and doped Sc _n-1B^+/0/- clusters with n = 1-13 in three charged states. B@Sc₆ ^+/0/- clusters emerge as the smallest doped cages identified so far, distinguished by their near-perfect octahedral geometry, with a B atom centrally enclosed in the Sc₆ ^+/0/- cages. Structural analysis reveals size-dependent trends, with a critical size at n = 6, marking a transition from exohedral to endohedral configuration, and a shift in the substitution-addition pattern of the B atom within the pure Sc host. Incorporation of a B atom induces electron redistr

SUBMITTER: Nguyen-Ha BN 

PROVIDER: S-EPMC11522958 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature