Inorganic Chemistry
Inorganic Chemistry
3 years ago

Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96

Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96
Shengdun Zhao, Kun Yuan, Masahiro Ehara, Xiang Zhao, Ruisheng Zhao
The thermodynamic stabilities of La2C96 series including La2C2@C94 and La2@C96 were studied by density function theory combined with statistical mechanics. La2@D2(191838)-C96, La2C2@Cs(153479)-C94 and La2C2@C1(153491)-C94 were revealed to be the thermodynamically isomers. The distribution of frontier molecular orbitals of La2C2@C1(153491)-C94 is unique. Specially, the HOMO and LUMO are mainly distributed on one pole and on the equator of the carbon cage respectively, and this feature can facilitate the formation of regioselective derivatives.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01833

DOI: 10.1021/acs.inorgchem.7b01833

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