Mg@C74isomers: Calculated relative concentrations and comparison with Ca@C74
✍ Scribed by Uhlík, Filip ;Slanina, Zdeněk ;Nagase, Shigeru
- Book ID
- 105364278
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 477 KB
- Volume
- 204
- Category
- Article
- ISSN
- 0031-8965
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✦ Synopsis
Abstract
Computations for two C~74~‐based endohedrals, Mg@C~74~ and Ca@C~74~, are presented. A set of four different C~74~ cages is considered, namely one isomer with isolated pentagons and three with pentagon–pentagon junctions. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs‐energy based evaluations of the production abundances for different metallofullerenes including saturated metal pressures into consideration. The predicted amount of Mg@C~74~ is about 5 orders of magnitude smaller than that of Ca@C~74~ for temperatures 1500–2000 K. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)