Atomic and Superatomic Orbital Interactions in In8FeNan Clusters

Cl@Si20X20 cages: evaluation of encapsulation nature, structural rigidity, and 29Si-NMR patterns using relativistic DFT calculations

“…28 Moreover, calculations demonstrate the versatility of the Si–Al bonding in the formation of silicon-based cages. 67–69…”

“…28 Moreover, calculations demonstrate the versatility of the Si-Al bonding in the formation of silicon-based cages. [67][68][69] The encapsulation of Cl À onto the dodecahedral Si 20 core was further evaluated via the energy decomposition analysis (EDA), providing the interaction energy (DE int ) (Table 1) between the Si 20 X 20 cage and Cl À (X = H, Cl). DE int is calculated to be À67.3 kcal mol À1 for 1, which is more favorable for 2 and 3, amounting to À101.6 and À134.2 kcal mol À1 , respectively, in line with previous results.…”