The review presents results of the recent studies of non-typical forms of boron derivatives,
including flat hexagonal boron, boron fullerenes, supertetrahedral boron, and …

A comprehensive study was performed on hydrogen adsorption and storage in Ca-coated
boron fullerenes and nanotubes by means of density functional computations. Ca strongly …

Unbiased search on the potential energy surface of medium-sized boron clusters, with B80,
B74, and B68 as representatives, was carried out using simulated annealing incorporated …

We reinvestigate the structures of neutral boron clusters Bn, with n= 14–20. G3B3
calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a …

Exploring advanced materials for efficient capture and separation of CO2 is important for
CO2 reduction and fuel purification. In this study, we have carried out first-principles density …

Geometries and bonding of B 30, B 36, B 40 and B 42 clusters were studied using quantum
chemical computations. The bowl B 30 and B 36 and planar B 42 clusters exhibit disk …

We design a new class of electronically stable boron nanostructures, viz.: 60n2 boron
fullerene family, boron nanotubes, and a planar boron sheet, which like the α-boron sheet …

A combined computational and interpretational DFT study is performed to investigate the
regioselectivity of B18 and B30 leapfrog boron sheets upon reaction with XH3-type …

The B44 cluster has a cage-like structure containing two hexagonal, two heptagonal and two
nonagonal holes. The presence of nonagonal holes is a new and remarkable finding since …

We investigate the molecular and electronic structure and thermochemical properties of the
cationic boron clusters B n+ with n= 2–20, using both MO and DFT methods. Several …