RELATIVE STABILITY EVALUATIONS FOR METALLOFULLERENES THROUGH GIBBS ENERGY TREATMENTSReportar como inadecuado




RELATIVE STABILITY EVALUATIONS FOR METALLOFULLERENES THROUGH GIBBS ENERGY TREATMENTS - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

1 Department of Theoretical Molecular Science 2 School of Science 3 Department of Chemistry and Biochemistry 4 Department of Chemistry

Abstract : The 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.

Keywords : Metallofullerenes  Gibbs-energy evaluations  Cluster relative stabilities  Optimized syntheses  Fullerene-based nanoscience





Autor: Z. Slanina - F. Uhlik - Shyi-Long Lee - L. Adamowicz - S. Nagase -

Fuente: https://hal.archives-ouvertes.fr/



DESCARGAR PDF




Documentos relacionados