Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes (Cl NGRs) (C1–C3) functionalized with conductive metal adatoms (Al, Au and Cu) has been investigated by means of density functional theory (DFT) with periodic boundary conditions and plane wave basis functions. The adsorption energy results depict weak chemisorption and strong physisorption for Au adsorption for C1, while C2 and C3 show strong chemisorption towards the studied metals. The role of dispersion forces has also been studied with an empirical classical model. The results show that the metal clusters avoid hollow sites on the Cl NGRs surface and favor atop and bond sites. The net magnetic moment of 0.73 μ(B) is observed for the (Cl NGRs–metals) system and is in reasonable agreement with the previous calculations carried out on graphene nanoribbons. The TDDFT calculations predict that the absorption spectra for metal dimer–Cl NGRs lie in the visible region. The predictive electrical conductivity of these systems suggests that the metal adatoms play an important role in the transport properties of devices and can be used for thermoelectric applications.