A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages

Density functional theory (DFT) calculations have been performed for adsorption of guanine (a nucleobase) on the surface of Al12N12 (AlN), Al12P12 (AlP), B12N12 (BN), and B12P12 (BP) nano-cages. The interaction of guanine with nano-cages is highly exothermic (chemisorption), and the adsorption energies are in order of AlN > AlP > BN > BP. Although AlN has the highest adsorption energy; however, BN and BP show more changes in electronic property upon adsorption of guanine. The results of charge analysis, density of states (DOSs), and frontier molecular orbital, confirm a distinguished orbital hybridization upon adsorption of guanine, which suggest potential application of BN as biochemical adsorbent for guanine. (C) 2016 Elsevier B.V. All rights reserved.