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

摘要

We studied the electronic and the structural properties of amino acids(alanine, glycine, and histidine) attached to graphene oxide (GO) by peptidebonding, via plane wave pseudopotential total-energy calculations within thelocal spin density approximation (LSDA). The HOMO-LUMO gap, the Hirshfeldcharges, and the equilibrium geometrical structures exhibit keen variationsdepending on the species of the attached amino acid. The GO-amino acid systemappears to be a good candidate as a biosensor.