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

• DOI: 10.1016/j.msec.2018.06.048
• Publication Date: 2018-06-27T19:38:11Z
• Authors: Alireza Soltani; Mohammad Ramezani...; Vahid Erfani-Mogh...; Masoud Bezi Javan; Fatemeh Heidari; Mehrdad Aghaei; Peter J. Mahon
• Keywords: Optical Phenomena; Spectrophotometry, Infrared; Static Electricity; Molecular Conformation; Electrons; 541; 01 natural sciences; 0104 chemical sciences; Serine; Nanoparticles; Thermodynamics; Adsorption; Fullerenes; Platinum

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.