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

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• 作者：Laura Abella ; Marc Mulet-Gas ; Antonio Rodrı́guez-Fortea ; Josep M. Poblet
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：April 4, 2016
• 年：2016
• 卷：55
• 期：7
• 页码：3302-3306
• 全文大小：366K
• ISSN：1520-510X

文摘

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.