Interaction of B12N1 and Al12N12 Nano-Cages with Amino Acids: A Density Functional Theory Study

Abstract

In this study, the adsorption of histidine and tyrosine molecules on Al12N12 and B12N12 nanocages has been investigated for the development of a new sensor for these amino acids. This was done using the density functional calculations of the geometry, frequency, Fukui indices, and the density of state analysis. The electronic properties of the Al12N12 and B12N12 nanocages make them sensitive to the presence of amino acid molecules, affecting the energy gap of the nanocages after the adsorption process. Based on the calculated results, the Al12N12 and B12N12 nanocages are expected to be a promising and novel sensor for histidine and tyrosine molecules. Basis set super position error (BSSE) in the density functional theory calculation was applied to investigate the interaction between the histidine and tyrosine molecules with the Al12N12 and B12N12 nanocages. The interaction energies demonstrate that the histidine and tyrosine molecules are adsorbed on these nanocages through an exothermic process. It is observed that the Al12N12 nanocage is more sensitive to the histidine and tyrosine molecules than the B12N12 nanocage to serve as a biochemical sensor.