A density functional study on geometries, electronic and photo sensitized surface properties of the fullerene-like BGe nanomaterials

Abstract

Geometries associated with relative stabilities, infrared spectra, and energy gaps of the slightly deformed (Ge6B6)n (n = 2–10) nanocages are systematically investigated applying density functional theory. Particularly, the relative stabilities in terms of the calculated averaged atomic binding energies and fragmentation energies show that (GeB)36 cage has enhanced stability over other nanoclusters. Interestingly, (Ge6B6)n nanocages prefer to the sphere-like geometries with large inner hollow spaces. Moreover, the calculated energy gaps of (Ge6B6)n nanocages are decreased generally and the wavelengths of absorption spectra in sphere-like (Ge6B6)n clusters are elongated with the increased size of (Ge6B6)n nanocages. The quantum confinement effect indirectly is revealed; furthermore, the nanosized (GeB)36-60 cages have a very stronger capacity for solar energy absorption or conversion due to narrow energy gaps and large DOS near LUMO and HOMO levels. Additionally, germanium atoms transfer electronic charges to their surrounding boron atoms, charge-transfers between Ge and B enhance stabilities of the nanocages. SH2 gas is sensitive to GeB cage and can be used to removal SH2 from air.