Structures, and electronic and spectral properties of single-atom transition metal-doped boron clusters MB₂₄ ^- (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni).

ABSTRACT: A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB₂₄ ^- (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB₂₄ ^- (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB₂₄ ^- (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB₂₄ ^- cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that a

SUBMITTER: Li SX 

PROVIDER: S-EPMC9169616 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature