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Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization

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Abstract

The effects of L-serine amino acid functionalization on a graphene plane were investigated through density functional theory calculations compared with those of oxygen functionalization. Three systems of 4 × 4 graphene supercells were created and functionalized by an epoxy group, a hydroxyl group, and an L-serine molecule. From the geometry optimization of the system containing a 4 × 4 graphene supercell and an L-serine molecule, it was found that a by-product hydroxyl group was formed by the dissociation of the −OH from the parental −COOH group and two covalent bonds forming at a couple of adjacent atoms on the graphene plane. The adsorption energy of the L-serine functionalization was weaker than that of the epoxy functionalization but was stronger than that of the hydroxyl functionalization. Electronic properties of this new L-serine functionalization were similar to epoxy functionalization at low functionalization density, as the Dirac cone was preserved with shifted wave vector due to the double sp3 vacancies. The C2v type of two-fold symmetry was observed through the local density of states (LDOS) and the gamma-point HOMO electron density analysis. However, the improved binding surface area of serine-functionalized graphene was observed, as four polar groups emerged from a single functionalization. Therefore, serine functionalization is a promising way to improve the properties of graphene-based electrodes.

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Funding

The authors were supported by the Thailand Center of Excellence in Physics (ThEP).

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Authors and Affiliations

  1. Theoretical and Computational Physics Group, Department of Physics, Faculty of Science, King Mongkut’s University of Technology Thonburi, Bangkok, Thailand

    Kittiya Prasert & Thana Sutthibutpong

  2. Theoretical and Computational Science Center (TaCS), Science Laboratory Building, Faculty of Science, King Mongkut’s University of Technology Thonburi (KMUTT), 126 Pracha-Uthit Road, Bang Mod, Thrung Khru, Bangkok, 10140, Thailand

    Kittiya Prasert & Thana Sutthibutpong

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  1. Kittiya Prasert
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  2. Thana Sutthibutpong
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Correspondence to Thana Sutthibutpong.

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Prasert, K., Sutthibutpong, T. Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization. J Mol Model 26, 206 (2020). https://doi.org/10.1007/s00894-020-04466-6

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  • DOI: https://doi.org/10.1007/s00894-020-04466-6

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