ic5b02414_si_001.pdf (2.19 MB)

La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?

Download (2.19 MB)
journal contribution
posted on 22.03.2016, 12:57 by Laura Abella, Marc Mulet-Gas, Antonio Rodrı́guez-Fortea, Josep M. Poblet
Different structures have been proposed so far for the C92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La3N@C92 does not agree with experiment. After a systematic search within the huge number of possible C92 isomers, we propose other candidates with larger electrochemical gaps for La3N@C92 before its structure could be finally determined by X-ray crystallography. We do not discard that the thermodynamic isomer could be detected in future experiments though.