Density Functional Theory DFT is a computational method used to study the electronic structure of atoms, molecules, and solids. It is based on the idea that the ground state energy of a system can be determined by the electron density, rather than the many-body wavefunction. In DFT, the Kohn-Sham equations are solved to obtain the electron density and energy of the system.To analyze the electronic structure change of a copper atom when it forms a bond with an oxygen atom, we can perform DFT calculations on both the isolated copper atom and the copper-oxygen complex. Here's a general outline of the process:1. Choose an appropriate functional and basis set: DFT calculations rely on exchange-correlation functionals, which approximate the exchange and correlation energies. Common functionals include LDA, GGA, and hybrid functionals like B3LYP. The basis set is a mathematical representation of atomic orbitals. Common basis sets include STO-3G, 6-31G, and cc-pVDZ.2. Perform DFT calculations on the isolated copper atom: Set up the calculation for the copper atom and optimize its geometry. Obtain the electron density, energy levels, and orbital shapes.3. Perform DFT calculations on the copper-oxygen complex: Set up the calculation for the Cu-O complex and optimize its geometry. Obtain the electron density, energy levels, and orbital shapes.4. Analyze the results: Compare the electronic structure of the copper atom before and after bonding with the oxygen atom. Look for changes in the electron density distribution, energy levels, and orbital shapes. Pay special attention to the valence orbitals, as these are most likely to be involved in bonding.When a copper atom forms a bond with an oxygen atom, the electronic structure of the copper atom will change. Copper has the electron configuration [Ar] 3d10 4s1, while oxygen has the electron configuration [He] 2s2 2p4. When they form a bond, electrons from the copper atom's 3d and 4s orbitals will interact with the oxygen atom's 2p orbitals, leading to the formation of bonding and antibonding molecular orbitals. The electron density will be redistributed, with more electron density between the copper and oxygen atoms, indicating the formation of a covalent bond.By analyzing the results of the DFT calculations, we can gain insight into the electronic structure changes that occur when a copper atom bonds with an oxygen atom, as well as the nature of the Cu-O bond.