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TeX output 2008.09.17:1046
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dvipdfm 0.13.2d, Copyright © 1998, by Mark A. Wicks
endohedral fullerenes; calculated energetics and thermodynamics; structure and; bonding; metallofullerene stabilities; computational optimization of syntheses
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Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics
Zdenek Slanina
Filip Uhlik
Shyi-Long Lee
Ludwik Adamowicz
Shigeru Nagase
Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.
endohedral fullerenes
calculated energetics and thermodynamics
structure and
bonding
metallofullerene stabilities
computational optimization of syntheses
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