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• W2745485237 startingPage "10195" @default.
• W2745485237 abstract "In terms of density functional theory in combination with a statistical thermodynamic method, we have investigated the Sc2C76 species including dimetallofullerenes Sc2@C76 and carbide clusterfullerenes Sc2C2@C74. Two dimetallofullerenes, Sc2@Cs(17490)-C76 and Sc2@Td(19151)-C76, possess the lowest relative energies but exhibit poor thermodynamic stability within the fullerene-formation region (500-3000 K). In contrast, four carbide clusterfullerene isomers, Sc2C2@D3h(14246)-C74, Sc2C2@C2v(14239)-C74, Sc2C2@C2(13333)-C74, and Sc2C2@C1(13334)-C74, have excellent thermodynamic stability when considering the temperature effect. The Sc2C2@D3h(14246)-C74 isomer, which satisfies the isolated-pentagon rule (IPR), was characterized by its crystallographic structure; however, the other three non-IPR structures with two pairs of pentagon adjacencies are predicted for the first time. In particular, Sc2C2@C2(13333)-C74 and Sc2C2@C1(13334)-C74 are linked by a single Stone-Wales transformation. Meanwhile, bonding critical points and Mayer bond orders in the four isomers were analyzed to disclose the unique interactions between the inner clusters and cages. Additionally, the structural characteristics, 13C and 45Sc NMR chemical shifts, and IR spectra of the four stable isomers are introduced to assist experimental identification and characterization in the future." @default.
• W2745485237 created "2017-08-31" @default.
• W2745485237 creator A5017816540 @default.
• W2745485237 creator A5033000067 @default.
• W2745485237 creator A5081377235 @default.
• W2745485237 date "2017-08-21" @default.
• W2745485237 modified "2023-10-01" @default.
• W2745485237 title "Theoretical Insight into Sc₂C₇₆: Carbide Clusterfullerene Sc₂C₂@C₇₄ versus Dimetallofullerene Sc₂@C₇₆" @default.
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• W2745485237 doi "https://doi.org/10.1021/acs.inorgchem.7b00760" @default.
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