Theoretical study of endohedral metallofullerenes: Sc3−nLanN@C80 (n=0–3)

✍ Scribed by Kaoru Kobayashi; Yuko Sano; Shigeru Nagase

• Book ID: 102303392
• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 135 KB
• Volume: 22
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1093

✦ Synopsis

Abstract

To provide theoretical insight into the structures and properties of Sc~3~N@C~80~, which has been isolated in high yield and purity as a new stable endohedral metallofullerene, density functional calculations are carried out for the Sc~3−n~La~n~N@C~80~ (n=0–3) series. Because of electron transfer from Sc~3~N to C~80~, the electronic structure of Sc~3~N@C~80~ is formally described as (Sc~3~N)^6+^C\documentclass{article}\pagestyle{empty}\begin{document}$_{80}^{6-}$\end{document}. The encapsulated Sc~3~N cluster takes a planar structure with long Sc–Sc distances and is highly stabilized inside the I~h~ cage of C~80~, which rotates rapidly. As the number of La atoms increases, the Sc~3−n~La~n~N cluster is forced to maintain a pyramidal structure in Sc~3−n~La~n~N@C~80~. In addition, the C~80~ cage takes an open‐shell electronic structure due to an increase in the number of electrons transferring from Sc~3−n~La~n~N. These make the endohedral structure less stable and more reactive. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1353–1358, 2001