Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters <scp>TM</scp>@<scp>E<sub>10</sub></scp> (<scp>TM</scp> = Fe, Co, Ni; E = Ge, Sn, Pb)

Liu, Dong; Xu, Song; Pei, Gerui; Xu, Jianzhi; Zhao, Xupeng; Kong, Chuncai; Yang, Zhimao; Yang, Tao

doi:10.1002/jcc.26838

Cited by 3 publications

(2 citation statements)

References 67 publications

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“…In these previous studies, La@C 60 , which has an open-shell structure and is difficult to isolate experimentally, is theoretically predicted to be able to be stabilized by introducing CF 3 groups [56]. Then, this theoretical proposal was verified by the experimental single-crystal structure of the CF 3 -adduct of La@C 60 [57]. In the present study, we studied the addition of the trifluoromethyl group to [V@C 28 ] + to enhance its stability and facilitate its future experimental isolation.…”

Section: Emfs (Singletmentioning

confidence: 92%

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Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Liu,

Shui,

Yang

2024

Inorganics

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We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are three different lowest-energy structures with C2v, C3v, and Td symmetries for TM@C28. The HOMO–LUMO gap of all these structures ranges from 1.35 eV to 2.31 eV, in which [V@C28]+ has the lowest HOMO–LUMO gap of 1.35 eV. The molecular orbitals are mainly composed of fullerene cage orbitals and slightly encapsulated metal orbitals. The bonding analysis on the metal–cage interactions reveals they are dominated by the Coulomb term ΔEelstat and the orbital interaction term ΔEorb, in which the orbital interaction term ΔEorb contributes more than the Coulomb term ΔEelstat. The addition of one or two CF3 groups to [V@C28]+ could increase the HOMO–LUMO gap and further increase the stability of [V@C28]+.

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Section: Emfs (Singletmentioning

confidence: 92%

“…Recently, we found that the EDA analysis could describe the bonding nature of EMFs [56] and Zintl clusters [57,58] well. Thus, to study the bonding nature between the encapsulated metal and fullerenes C 28 , we performed the EDA analysis on TM@C 28 .…”

Section: Emfs (Singletmentioning

confidence: 99%

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Liu,

Shui,

Yang

2024

Inorganics

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Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Zhang

et al. 2023

Journal of Molecular Liquids

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Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

et al. 2022

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In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound 1), S (compound 2), and Se (compound 3)). We discovered that the features improve dramatically at 6-31G** and B3LYP/6-311+G** levels. The level of theory for the molecular structure was optimized first, followed by the frontier molecular orbital theory development to assess molecular stability and reactivity. Molecular orbital calculations, such as the HOMO–LUMO energy gap and the mapping of molecular electrostatic potential surfaces (MEP), were performed similarly to DFT calculations. In addition, the electrostatic potential of the molecule was used to map the electron density on a surface. In addition to revealing molecules’ size and shape distribution, this study also shows the sites on the surface where molecules are most chemically reactive.

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Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E₁₀ (TM = Fe, Co, Ni; E = Ge, Sn, Pb)

Cited by 3 publications

References 67 publications

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

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Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)

Cited by 3 publications

References 67 publications

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+)

Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

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Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E₁₀ (TM = Fe, Co, Ni; E = Ge, Sn, Pb)