Open AccessCalculated Relative Thermodynamic Stabilities of the Gd@C82 Isomers
Author(s) -
Zdenék Slanina,
Filip Uhlı́k,
Takeshi Akasaka,
Xing Lu,
Ludwik Adamowicz
Publication year - 2021
Publication title -
ecs journal of solid state science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.488
H-Index - 51
eISSN - 2162-8777
pISSN - 2162-8769
DOI - 10.1149/2162-8777/ac1382
Subject(s) - thermodynamics , materials science , gibbs free energy , density functional theory , entropy (arrow of time) , chemistry , computational chemistry , physics
Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C 82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31+G* ∼ SDD energetics). In agreement with observations, Gd@ C 2 v (9)-C 82 is the prevailing isomer while Gd@ C s ( c ; 6)-C 82 is predicted as a minor species.