Orbital-based bonding analysis in solids.

Area of Science:

• Quantum Chemistry
• Solid-State Physics
• Materials Science

Background:

• The quantum nature of the atomistic world is fundamental, with wave mechanics and Schrödinger's equation being central.
• Wave functions, approximated by orbitals, are crucial for understanding atomic and molecular interactions.
• Orbital basis sets are key to comprehending how atoms form molecules and condense into solids.

Purpose of the Study:

• To analyze quantum-chemical interactions and chemical bonding in solids using an orbital perspective.
• To review the historical development, current applications, and future potential of orbital-based analyses in solid-state chemistry.
• To demonstrate the utility of the LOBSTER package for detailed electronic structure analysis.

Main Methods:

• Utilizing an orbital basis to understand chemical bonding in solids.
• Employing plane waves for initial electronic structure calculations in periodic solids, followed by a unitary transformation to an orbital basis.
• Applying the LOBSTER quantum-chemistry package for detailed analysis.

Main Results:

• LOBSTER enables calculation of wave function-based atomic charges, population analyses, and bonding indicators.
• The package facilitates first-principles bond orders and multi-center bonding analysis.
• Techniques were illustrated using three solid-state systems from carbonate chemistry.

Conclusions:

• Orbital-based analysis provides deep insights into chemical bonding in solids.
• The LOBSTER package is a powerful tool for advanced electronic structure and bonding analysis.
• This approach offers significant prospects for future research in solid-state chemistry.