Topological analysis of the total electron density is carried out within the framework of Bader's Quantum Theory of Atoms in Molecules (QTAIM) using <a href="https://github.com/aoterodelaroza/critic2">Critic2</a> program.
 
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 <img style="max-width:80%" src="/research/qtaim.png" alt="QTAiM diagram" title="QTAiM diagram">
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 <img style="max-width:40%" src="/research/sb4_ring_charge_map_a.png" alt="Sb4 ring charge density map" title="Sb4 ring charge density map">
 <img style="max-width:40%" src="/research/sb4_ring_charge_map_a.png" alt="Sb4 ring charge density map" title="Sb4 ring charge density map">
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Fig.1 Differential charge density projected on Sb4 plane in In0.75Co4Sb12 structure. Differential charge density was calculated as a difference between electron density distribution in In0.75Co4Sb12 and a sum of separated In and CoSb3 structures, without changing atomic positions: Δρ = ρIn0.75Co4Sb12 - (ρCo4Sb12 + ρIn0.75).
 
<img style="max-width:32%" src="/research/li8c46.png" alt="Li8C46 bond critical points" title="Li8C46 bond critical points">
<img style="max-width:32%" src="/research/mg8c46.png" alt="Mg8C46 bond critical points" title="Mg8C46 bond critical points">
<img style="max-width:32%" src="/research/mg8b6c40.png" alt="Mg8B6C40 bond critical points" title="Mg8B6C40 bond critical points">
Fig.2 Li8C46, Mg8C46 and Mg8B6C40clathrates bond critical pointsinside C24 cage. Differential charge density projected on Sb4 plane in In0.75Co4Sb12 structure. Differential charge density was calculated as a difference between electron density distribution in In0.75Co4Sb12 and a sum of separated In and CoSb3 structures, without changing atomic positions: Δρ = ρIn0.75Co4Sb12 - (ρCo4Sb12 + ρIn0.75).

Energy Conversion Materials Group

QTAiM topological analysis of electron density