Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

Chemical adsorption of one or two H atoms on an aluminum phosphide nanocluster of Al12P12 was studied, using the density functional theory. The results showed that the adsorption is thermodynamically feasible on both P and Al atoms of the cluster because of the LUMO distribution on these sites. However, an H atom prefers to be adsorbed atop of Al atom of the cluster surface rather than that of P one. In the case of the two H atoms, they prefer to be adsorbed atop of two Al atoms of a 4-membered ring in the surface of the cluster. The average binding energy for the two adsorbed H atoms is obviously found to be greater than that of one H atom. It is also shown that the electrical conductivity of the cluster can be changed upon the adsorption of H, so that the appreciate change occurs when an H atom is adsorbed on the P atom of the cluster surface.