The interaction of copper oxide(001) and carbon: An Ab initio calculation

Copper oxide (CuO) can be biosynthesized using plant extracts, which has sparked an interest in theoretical studies of the interaction between CuO and carbon, a common component found within plant cells. Through density functional theory simulations, the monoclinic structure of CuO has been successfully created and demonstrated to be stable. Monoclinic CuO exhibits metallic properties, characterized by a small overlap of energy states at the Γ point. This structure was further used to create the CuO(001) facet with 14 atomic layers to study carbon atom adsorption. The most favorable site for carbon adsorption on the CuO(001) facet is the bridge site. The bonding between surface Cu and C was found to be non-ionic. This led to some structure change in the surface layer of the CuO lattice, with copper atoms being displaced by a distance ranging from 0.176 to 0.373 Å. Carbon was demonstrated to reach a 1:4 adsorption ratio on the CuO(001) surface. The binding energy of carbon to the CuO(001) surface was calculated to be -5.783 eV. This highly negative value signifies a strong attractive force between carbon and CuO, potentially lead to the formation of electronic bonds between them. The carbon atom appears to have modified some electronic and optical properties of CuO. However, to fully understand the extent of these modifications, further calculations and investigations are warranted. This research paves the way for a deeper understanding of how plant-based materials might influence the properties of metal oxides, opening doors for the development of novel materials with tailored functionalities.