Computational study on the fullerene-like B40 borospherene properties and its interaction with ammonia

Abstract

Ammonia adsorption and dissociation on an all-boron B40 fullerene were investigated using density functional theory calculations in terms of structures, work function, Fermi level, energetics, and so on. We predicted six different boron atoms in the structure of B40 fullerene. An NH3 molecule prefers to be adsorbed on the different boron atoms of the cage, releasing energy in the range of 19.76 to 26.90kcal/mol at B3LYP-D/6-311++G (2d,p). We showed that an NH3 molecule dissociation into an H2 molecule and –NH fragment may be energetically possible on the surface of B40 cluster. Upon the NH3 adsorption, the HOMO-LUMO energy gap of the cage is dramatically decreased, enhancing the electrical conductivity. Electron emission density from the B40 surface will be significantly increased upon the NH3 adsorption based on the work function calculations. Thus, this cluster may be employed in the NH3 detectors.