A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

Abstract

The size dependence of HOMO–LUMO energy gaps of Co doped boron clusters.

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene

“…Several theoretical investigations of boron clusters with doping transition-element serve as the object of discovering new materials recently 54,55 . The alkaline-earth metal-doped boron clusters and Be-doped ones in particular have been systematically studied 56–58 .…”

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

“…To confirm the ground-state structures of the ZrBnclusters, the photoelectron spectra of the anionic ZrBn clusters are simulated by TD-DFT method [67,68].…”

Structural transformations in boron clusters induced by metal doping

“…120 If the Fe atom is substituted by Co, the D 8h form is maintained for the neutral and anionic cases. 121,122 Indeed, B 8 Co − was the first molecular wheel with a planar octacoordinate atom to be experimentally characterized. 17,123,124 Fortunately, there is an AdNDP characterization for this B wheel.…”

“…51,52,100 Something similar occurs in B 9 Fe 2 , B 9 Co, 60 B 9 Y, B 9 Ru, and B 9 La, 106 but in these cases, three B atoms come out of the planar ring. However, Lu et al predicted a planar structure formed by two central B atoms with Co in the peripheral ring for B 9 Co, 122 and a C 9v B wheel for B 9 Ru, and D 9h symmetry for B 9 Ru − . 124,132 So, adding an electron promotes a D 9h wheel ( 9-6 ) as in B 9 Fe − and B 9 Co − , 17,114,121,122 B 9 Os, B 9 Ir, 106 B 9 W, 133 and the combinations B 9 Ir − , B 9 Rh − , and B 9 Re − characterized by photoelectron spectroscopy and ab initio calculations.…”

“…However, Lu et al predicted a planar structure formed by two central B atoms with Co in the peripheral ring for B 9 Co, 122 and a C 9v B wheel for B 9 Ru, and D 9h symmetry for B 9 Ru − . 124,132 So, adding an electron promotes a D 9h wheel ( 9-6 ) as in B 9 Fe − and B 9 Co − , 17,114,121,122 B 9 Os, B 9 Ir, 106 B 9 W, 133 and the combinations B 9 Ir − , B 9 Rh − , and B 9 Re − characterized by photoelectron spectroscopy and ab initio calculations. 125,134 For these 9-MR B wheels, the bonding scheme is like the previously described for this type of shape.…”