Relative stability evaluations for metallofullerenes through Gibbs energy treatments

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URI: http://hdl.handle.net/2042/6279
Title: Relative stability evaluations for metallofullerenes through Gibbs energy treatments
Author: Slanina, Z.; Uhlik, F.; Lee, Shyi-Long; Adamowicz, L.; Nagase, S.
Abstract: Metallofullerenes ; Gibbs-energy evaluations ; Cluster relative stabilities ; Optimized syntheses ; Fullerene-based nanoscienceThe paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.
Description: 148-153
Subject: Metallofullerenes ; Gibbs-energy evaluations ; Cluster relative stabilities ; Optimized syntheses ; Fullerene-based nanoscience
Publisher: TIMA Editions , Grenoble, France
Date: 2006

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