Plane Wave Density Functional Theory Studies of the Structural and the Electronic Properties of Amino Acids Attached to Graphene Oxide via Peptide Bonding

TL;DR

This study uses plane wave density functional theory to analyze how attaching amino acids to graphene oxide affects their electronic and structural properties, highlighting potential biosensor applications.

Contribution

It provides new insights into the electronic and structural variations of amino acids on graphene oxide using plane wave DFT calculations.

Findings

HOMO-LUMO gaps vary with amino acid species

Hirshfeld charges show significant differences

System shows promise as a biosensor

Abstract

We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin density approximation (LSDA). The HOMO-LUMO gap, the Hirshfeld charges, and the equilibrium geometrical structures exhibit keen variations depending on the species of the attached amino acid. The GO-amino acid system appears to be a good candidate as a biosensor.