Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
arxiv(2024)
Abstract
Crystal Orbital Overlap Population (COOP) is one of the effective tools for
chemical-bonding analysis, and thus it has been utilized in the materials
development and characterization. In this study, we developed a code to perform
the COOP-based chemical-bonding analysis based on the wavefunction obtained
from a first principles all-electron calculation with numeric atom-centered
orbitals. The chemical-bonding analysis using the developed code was
demonstrated for F2 and Si. Furthermore, we applied the method to analyze the
chemical-bonding changes associated with a Li intercalation in three
representative layered materials: graphite, MoS2, and ZrNCl, because of their
great industrial importance, particularly for the applications in battery and
superconducting materials. The COOP analysis provided some insights for
understanding the intercalation mechanism and the stability of the intercalated
materials from a chemical-bonding viewpoint.
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