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

作者：Rad Ali Shokuhi^*; Ayub Khurshid

来源：Journal of Alloys and Compounds, 2016, 672: 161-169.

DOI：10.1016/j.jallcom.2016.02.139

• Guanine
• Nano-cages
• Al12N12
• Al12P12
• B12N12
• B12P12
• DFT

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.

• 出版日期2016-7-5