Computational Investigation of Amino-Acid Functionalized Boron Nitride Nanostructures

Abstract

The single amino acid detection which are constituent of protein are attractive auxiliaries for which atomic level interaction with nanomaterials can be studied using first-principles calculations. Boron nitride based nanostructures have been in the front line for these applications. Understanding the underlying physics at the interface near boron nitride based nanostructures and amino acid is a key to their use in nano-biotechnology and medical engineering. In the present study, we have used the state-of-the-art dispersion corrected density functional theory calculations to understand the structural properties, adsorption behavior (physisorption/chemisorption), and electronic properties of different amino acids decorated 1D BNNT and 2D h-BN sheet. Investigation of electronic properties and adsorption energies will play a key role in targeted drug delivery, enzyme activities and proteomics. Our results shows that Lysine has strong adsorption over h-BN following trend Lys > Asp > Ser > Ala > Gly; while for BNNT, it follows the trend as Lys > Ser > Ala > Gly > Asp.