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By using density functional theory computations in conjunction with statistic mechanics analyses, the cage-selectivity of endohedral metallofullerenes La2C92 is investigated. Results indicate that isomers La2C2@C1(84069)-C90, La2C2@C2(99913)-C90 in carbide cluster metallofullerenes (CCMFs) La2C2@C90 and La2@D3-(126408)-C92, La2@C1-(126367)-C92 in dimetallofullerenes (di-EMFs) La2@C92 are the most favorable La2C92 candidates, in which the isomer La2C2@C2(99913)-C90 has been successfully isolated and characterized experimentally. In addition, those two CCMF isomers exhibit superior thermodynamic abundances than above-mentioned di-EMFs, though the latter ones are more favorable in potential energies. Furthermore, the electronic, orbital, and spectral analyses of those four isomers are conducted to help the further experimental characterization of La2C92 series. |
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Keywords:physical chemistry; density functional theory; endohedral metallofullerene; La2C92 |
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