Molecular projected band structure of ammonia and ammonium adsorbed on graphene

Abstract

The electronic structures of ammonia and ammonium molecules adsorbed on pristine graphene are studied in this work. In particular, molecular projected densities of states (MolPDOS) were calculated by density functional theory to characterize these adsorption systems by projecting the eigenstates of the full system onto those of the adsorbate molecule. Ammonium adsorption on graphene exhibited a stronger adsorption than ammonia, indicating the possibility of designing a selective substrate. This difference was also reflected in the MolPDOS-produced band structure by the presence of distinct regions of mixed ammonium and graphene states located around 1 eV above the Fermi level.