Ni adsorption on Al12P12 nano-cage: A DFT study.

Density functional theory (DFT) calculations have been performed to evaluate the geometries and electronic properties of nickel decorated aluminum phosphide (AlP) nano-cages. At the lowest coverage of our system (one Ni per one Al 12 P 12 ), four adsorption sites (P 1 P 4 ) of Ni on AlP nano-cage are studied. Band structures, binding energies, total density of states, natural bond orbital (NBO) charges, and electron density differences of Ni-adsorbed Al 12 P 12 nano-cages are studied for each adsorption site. We found that three orientations (P 1 , P 2 , and P 3 ) show electron transfer from the Ni to Al 12 P 12 whereas one orientation (P 4 ) has reverse direction of electron transfer. The adsorption energies of Ni on AlP nano-cage are −136.7, −108.5, −102.7, and −99.4 kcal mol −1 for P4, P3, P1 and P2, respectively. Formation of new Al Ni and P Ni bonds is observed concomitant with the dissociation of some Al P bonds of the nano-cage. [ABSTRACT FROM AUTHOR]