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

Journal article

Authors/Editors

THANA SUTTHIBUTPONG

Strategic Research Themes

Simulation (Computational Science and Engineering)

Publication Details

Author list: Prasert K., Sutthibutpong T.

Publisher: Springer

Publication year: 2020

Journal: Journal of Molecular Modeling (1610-2940)

Volume number: 26

Issue number: 8

ISSN: 1610-2940

eISSN: 0948-5023

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087905246&doi=10.1007%2fs00894-020-04466-6&partnerID=40&md5=58f69fb9a49f981ffd7d198f7b11561c

Languages: English-Great Britain (EN-GB)

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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. [Figure not available: see fulltext.] © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.

Keywords

Density functional theory (DFT), Graphene