Effective Oxidation State Analysis for Solids

Area of Science:

• Solid-state chemistry
• Quantum chemistry
• Materials science

Background:

• Accurate assignment of oxidation states is crucial for understanding chemical bonding and properties in solids.
• Existing methods may have limitations in complex solid-state systems.

Purpose of the Study:

• To generalize the effective oxidation state (EOS) method for application in solid-state calculations.
• To develop a robust scheme for assigning oxidation states from wave function analysis.

Main Methods:

• Implementation of the EOS method within the Quantum Theory of Atoms in Molecules (QTAIM) framework.
• Utilization of atomic overlap matrices (AOM) expressed via maximally localized Wannier functions (MLWFs).

Main Results:

• The generalized EOS method is shown to be applicable to a wide range of solid types.
• Successful application to ionic solids, molecular crystals, metal oxides, perovskites, hydrides, and high-pressure systems.

Conclusions:

• The developed method provides a reliable way to determine oxidation states in solid-state materials.
• This advancement facilitates deeper insights into chemical bonding and electronic structure of diverse solids.