QTAiM topological analysis of electron density
Topological analysis of the total electron density is carried out within the framework of Bader's Quantum Theory of Atoms in Molecules (QTAIM) using Critic2 program.
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).
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).