2022
DOI: 10.1007/s10876-022-02358-8
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Atomic and Superatomic Orbital Interactions in In8FeNan Clusters

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“…28 Moreover, calculations demonstrate the versatility of the Si–Al bonding in the formation of silicon-based cages. 67–69…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…28 Moreover, calculations demonstrate the versatility of the Si–Al bonding in the formation of silicon-based cages. 67–69…”
Section: Resultsmentioning
confidence: 99%
“…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.…”
Section: Resultsmentioning
confidence: 99%