Scientists from Skoltech, Ural Federal University, and the Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences have proposed a method for determining atomic charges in materials and distinguishing ionic and covalent components in the chemical bond energy.
Consider the bond that holds atoms together in a material. Most of the properties of this material will depend on the charges of the atoms.
The proposed method uses a formal mathematical description of the so-called Wannier functions. With their help, it is possible to show a chemical bond in a crystal or molecule based on electronic orbitals that are as close as possible to atomic ones. This method is universal, as it helps to understand the nature of the chemical bond in different chemical compounds.
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