通过 BN 和 Pt-BN 纳米笼上不同官能团吸附丝氨酸。
Serine adsorption through different functionalities on the BN and Pt-BN nanocages.
机构信息
Golestan Rheumatology Research Center, Golestan University of Medical Sciences, Gorgan, Iran.
Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia.
出版信息
Mater Sci Eng C Mater Biol Appl. 2018 Nov 1;92:216-227. doi: 10.1016/j.msec.2018.06.048. Epub 2018 Jun 27.
The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Pt-decorated BN 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 (-NH) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: -1.52 eV) on BN 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 BN fullerene in comparison with the carbonyl group (J: -1.92 eV). The conductivity of the BN and Pt-decorated BN 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 BN and Pt-decorated BN fullerenes provide fundamental knowledge for future applications in biomolecules and metal surfaces.
本工作通过密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算，研究了中性和两性离子形式的丝氨酸在纯 BN 富勒烯和 Pt 修饰 BN 富勒烯上的吸附。通过丝氨酸的羟基（-OH）、羧基（-COOH）和氨基（-NH）官能团研究了丝氨酸在富勒烯上的结合能。根据我们的分析，在 M06-2X 函数下，两性离子形式（F：-1.52eV）丝氨酸在 BN 富勒烯上的结合能不如中性形式（C：-1.61eV）稳定。结果表明，与羰基（J：-1.92eV）相比，丝氨酸通过其氨基（I：-2.49eV）与 Pt 修饰 BN 富勒烯相互作用，是最稳定的化学吸附态。当丝氨酸吸附在富勒烯的外表面时，BN 和 Pt 修饰 BN 富勒烯的电导率会受到能带隙变化的影响。理解丝氨酸在 BN 和 Pt 修饰 BN 富勒烯上的吸附为未来在生物分子和金属表面的应用提供了基础知识。
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