Temperature Dependent Stabilities of the C32 and K@C32, Ca@C32 and Sc@C32 Endohedral Metallofullerene Isomeric Set

descriptionPublicationkeyboard_double_arrow_right Article 01 Aug 2020 English Publisher:Elsevier BVJournal:Chemical Data Collections, volume 28, page 100,409 (issn: 2405-8300,

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Authors: Sarah A. Church; Jessica T. Coello; Timothy J. Fuhrer;

doi: 10.1016/j.cdc.2020.100409

Temperature Dependent Stabilities of the C32 and K@C32, Ca@C32 and Sc@C32 Endohedral Metallofullerene Isomeric Set

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Abstract

Abstract Since their discovery in 1985, Fullerenes have been an intriguing subject due to their structure and varying stabilities and potential use in medical and energy research. In this article, we present the temperature dependent thermodynamic stabilities of the C32, K@C32, Ca@C32, and Sc@C32 isomeric sets as computed at temperatures ranging from 298 K to 6000 K, using Density Functional Theory (B3LYP/6-31G(d)) for geometry optimization and frequency calculations. In all four cases, the D3 isomer (number 6 by Fowler's algorithm) was found to be the most stable throughout the temperature range.

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