Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation

Abstract Geometries associated with relative stabilities and energy gaps of W@B n ( n  = 20, 24, 28, 32) are systematically investigated by density functional theory. The calculated averaged atomic binding energies reveal that the W@B 20 has enhanced stability over other clusters. Interestingly, the irregular W@B 24 fullerene with bigger HOMO–LUMO gap is supposed to have stronger chemical activity. Moreover, the interactions between W and B24 cage is strongest one based upon the calculated binding energy between W and B cage, the doped W changes the properties of pure cages. The calculated dipoles of W@B n reveal that the irregular W@B 24 cage is a nonpolar molecule.