Computations on Encapsulations of Lanthanides into C74

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While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal with computations of the C74-endohedrals containing lanthanides. Among them, La@C74 has a special position as its X-ray crystallographic analysis is available. The computations will be thus ilustrated here on La@C74 (although other lanthanides have also been treated within our study like Sm@C74 and Eu@C74).

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Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling
Published: May 3, 2009
Pages: 312 - 315
Industry sector: Advanced Materials & Manufacturing
Topics: Informatics, Modeling & Simulation
ISBN: 978-1-4398-1784-1