Surface modification of copper nanoparticles can significantly affect their electronic and structural properties. Density functional theory DFT calculations can help predict these changes. Some of the effects of surface modification on copper nanoparticles are:1. Change in electronic properties: Surface modification can lead to a shift in the Fermi level, which affects the electronic properties of the copper nanoparticles. This can result in changes in the electrical conductivity, work function, and catalytic activity of the nanoparticles. DFT calculations can predict these changes by analyzing the electronic structure and density of states of the modified nanoparticles.2. Change in structural properties: Surface modification can alter the crystal structure, size, and shape of the copper nanoparticles. This can affect their stability, mechanical properties, and surface energy. DFT calculations can provide insights into the changes in the atomic structure, lattice parameters, and surface energies of the modified nanoparticles.3. Surface passivation: Surface modification can lead to the passivation of the copper nanoparticles, which can prevent oxidation and improve their stability. DFT calculations can help understand the interaction between the passivating agents and the copper surface, as well as the effect of passivation on the electronic and structural properties of the nanoparticles.4. Formation of core-shell structures: Surface modification can result in the formation of core-shell structures, where the copper core is surrounded by a shell of another material. This can lead to changes in the electronic and structural properties of the nanoparticles, such as enhanced catalytic activity or improved stability. DFT calculations can predict the formation of core-shell structures and their effects on the properties of the nanoparticles.In summary, surface modification can significantly affect the electronic and structural properties of copper nanoparticles. Density functional theory calculations can help predict these changes and provide valuable insights into the behavior of modified copper nanoparticles.