3 years ago

Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76

Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76
Masahiro Ehara, Xiang Zhao, Pei Zhao
A systematic theoretical investigation on Sc2C2@C74 and Sc2@C76 was performed by using density functional theory calculations in conjunction with statistical thermodynamic analysis. Four carbide clusterfullerene isomers, Sc2C2@D3h(14246)-C74, Sc2C2@C2v(14239)-C74, Sc2C2@C2(13333)-C74, and Sc2C2@C1(13334)-C74, were disclosed to possess prominently thermodynamic stability at elevated temperatures. Sc2C2@D3h(14246)-C74 was the only isolated-pentagon rule (IPR)-satisfying isomer, and the other three isomers contained two pairs of pentagon adjacencies. Significantly, Sc2C2@C2(13333)-C74 and Sc2C2@C1(13334)-C74 were linked by a single-step Stone−Wales transformation. Moreover, bonding critical points and Mayer bond orders were analyzed to uncover unique interactions in these isomers.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b00760

DOI: 10.1021/acs.inorgchem.7b00760

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