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• W2062020887 abstract "Abstract Systemic investigations on lanthanum nitride endohedral metallofullerene La 3 N@C 92 are carried out by a hybrid density functional theory technique combined with statistical mechanics treatment. A novel isolated-pentagon-rule (IPR) isomer with C 2 symmetry is determined as the most suitable host cage for the encapsulation of La 3 N with the lowest energy and predominant thermodynamic stability related to fullerene formation. Natural electron configuration analyses reveal that electron transfer between the La 3 N cluster and C 92 cage is mainly contributed by the 6 s orbital of lanthanum atoms. The present work may supply some information reliable for synthesis and experimental characterization of large trimetallic nitride endohedral fullerenes." @default.
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• W2062020887 date "2011-09-01" @default.
• W2062020887 modified "2023-10-09" @default.
• W2062020887 title "Density functional theory characterization of lanthanum nitride endohedral fullerene: La3N@C92" @default.
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• W2062020887 doi "https://doi.org/10.1016/j.cplett.2011.08.026" @default.
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