Evaluation of the structural, electronic and magnetic properties of modified 8-16-4 graphyne by 3d transition metals: A DFT-D2 study

Abstract

A new two-dimensional carbon allotrope called 8-16-4 graphyne (GY) has been recently introduced (in 2021). This allotrope consists of sp. and sp2 hybridized carbon atoms. To investigate the adsorption behavior of single atom of 3d transition metals (TM) on 8-16-4 GY, corrected density functional theory (DFT-D2) was employed. The results reveal that single TM atoms prefer to bind tightly in the center of the 16-carbon ring of GY, and the adsorption energy of TMs decreases from Sc to Zn with a reducible trend from − 9.282 to − 1.158 eV, respectively. These high adsorption energies show that diffusion of TM atoms and clustering of them are prevented on the surface of the carbon frame. Pristine and 3d TM decorated GY have some Dirac points, zero band gap, and conductivity properties. Also, pristine and all of TM decorated GY except Cr, Mn, and Fe-decorated GY haven’t magnetic properties. These findings suggest that 8-16-4 GY is a suitable carbonic substrate to prevent the clustering of TM atoms that is essential for some applications such as effective single-atom catalysts, hydrogen storage, CO2 capture, etcetera.