Formation of a peptide assisted bi-graphene and its properties: DFT studies

Density functional theory (DFT) calculations were performed to obtain the stabilized structures of singular and peptide attached models of a representative graphene (G) layer. Based on the structural counterparts, a peptide assisted bi–G model was constructed to investigate the properties of formation of a bi–G structure through peptide linkers. The results indicated that the polarities and the levels of energies of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) are different in the models. Quadrupole coupling constants (CQ) were also computed at the atomic sites of the optimized structures to better determine the atomic scale properties of the investigated models. The values of CQ parameters indicated that the electronic similarities of atoms in the reference G model could be significantly interrupted in the peptide attached and bi-G models. The atoms of peptide groups also show different properties in the models of study.

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► Properties of a peptide assisted bi-graphene are investigated.
► The properties of differently peptide attached graphenes are different.
► The properties of bi-graphene are different from the original graphene.