Cluster adsorption ability of small zigzag C3N nanoribbons: A DFT Study

Abstract

In this work, the Cu₄Pd₂ cluster adsorption on the small zigzag C₃N nanoribbons (Z-C₃NNR) has been investigated by the density functional theory (DFT) method. The atomic structure of the Z-C₃NNR is formed from the honeycomb structure of the 2D-C₃N monolayer, with carbon atoms in the centre and n=4 zigzag edges (4Z-C₃NNR). The frontier molecular orbitals (FMO), the charge and density of states (DOS), the charge density difference (CDD) and Electron Localization Function (ELF) of pristine 4Z-C₃NNR, Cu₄Pd₂ cluster and Cu₄Pd₂/4Z-C₃NNR complex have been obtained with DFT/QE calculations.

The results indicate that the Cu₄Pd₂ cluster adsorption on the presented atomic configuration of 4Z-C₃NNR is an exothermic character. The complex structure of Cu₄Pd₂/4Z-C₃NNR exhibits semi-conductivity with the bandgap of 0.405 eV. Based on the changes in the work function of the complex, the 4Z-C₃NNR is sensitive to the cluster and a candidate for the work function type sensor for Cu-Pd clusters. There is a weak physical interaction between the adsorbed Cu₄Pd₂ and the 4Z-C₃NNR surface. However, the complex obtained by the interaction of Cu₄Pd₂ with 4Z-C₃NNR can more easily accept an electron from a system than the Cu₄Pd₂ cluster surface alone. Thus, the presented Cu₄Pd₂/ 4Z-C₃NNR structure can be applied to improve molecular hydrogen adsorption and hydrogen storage.