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Serine adsorption through different functionalities on the B12N12 and Pt-B12N12 nanocages

Soltani, A. and Taghartapeh, M.R. and Erfani-Moghadam, V. and Javan, M.B. and Heidari, F. and Aghaei, M. and Mahon, P.J. (2018) Serine adsorption through different functionalities on the B12N12 and Pt-B12N12 nanocages. Materials Science and Engineering C, 92. pp. 216-227.

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The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Pt-decorated B12N12 fullerenes by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The binding energy of serine over the fullerene has been studied through its hydroxyl (-OH), carboxyl (-COOH), and amine (-NH2) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: −1.52 eV) on B12N12 fullerene is less stable than that of the neutral form (C: −1.61 eV) using the M06-2X functional. Our results indicated that the most stable chemisorption state for serine is through its amine group (I: −2.49 eV) interacting with the Pt-decorated B12N12 fullerene in comparison with the carbonyl group (J: −1.92 eV). The conductivity of the B12N12 and Pt-decorated B12N12 fullerenes is influenced by the energy band gap variation when serine is adsorbed upon the outer surface of fullerenes. Understanding the adsorption of serine on B12N12 and Pt-decorated B12N12 fullerenes provide fundamental knowledge for future applications in biomolecules and metal surfaces. © 2018

Item Type: Article
Additional Information: cited By 2
Uncontrolled Keywords: Adsorption; Amino acids; Binding energy; Density functional theory; Energy gap; Fullerenes, B12N12; Carbonyl groups; Energy bandgaps; Future applications; IR spectrum; Serine; Time dependent density functional theory; Zwitterionic forms, Platinum compounds
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Depositing User: GOUMS
Date Deposited: 29 Sep 2018 08:10
Last Modified: 29 Sep 2018 08:10
URI: http://eprints.goums.ac.ir/id/eprint/9653

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