A DFT study of adsorption of glycine onto the surface of BC2N nanotube

Soltani, A. and Azmoodeh, Z. and Javan, M.B. and Lemeski, E.T. and Karami, L. (2016) A DFT study of adsorption of glycine onto the surface of BC2N nanotube. Applied Surface Science, 384. pp. 230-236. ISSN 01694332

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Abstract

A theoretical study of structure and the energy interaction of amino acid glycine (NH2CH2COOH) with BC2N nanotube is crucial for apperception behavior occurring at the nanobiointerface. Herein, we studied the adsorption of glycine in their radical and zwitterionic forms upon the surface of BC2N nanotube using M06 functional and 6-311G∗∗standard basis set. We also considered the different orientations of the glycine amino acid on the surface of adsorbent. Further, we found out that the stability of glycine from its carbonyl group is higher than hydroxyl and amine groups. Our results also indicated that the electronic structure of BC2N nanotube on the adsorption of glycine from its amine group is more altered than the other groups. Our study exhibits that opto-electronic property of adsorbent is changed after the glycine adsorption. © 2016 Elsevier B.V. All rights reserved.

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