Calculated Relative Thermodynamic Stabilities of the Gd@C82Isomers

Zdeněk Slanina; Filip Uhlík; Takeshi Akasaka; Xing Lu; Ludwik Adamowicz

doi:10.1149/2162-8777/ac1382

Calculated Relative Thermodynamic Stabilities of the Gd@C₈₂Isomers

Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

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Abstract

Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 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 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.

Original language	English (US)
Article number	071013
Journal	ECS Journal of Solid State Science and Technology
Volume	10
Issue number	7
DOIs	https://doi.org/10.1149/2162-8777/ac1382
State	Published - 2021

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Electronic, Optical and Magnetic Materials

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title = "Calculated Relative Thermodynamic Stabilities of the Gd@C82Isomers",

abstract = "Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 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 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Takeshi Akasaka and Xing Lu and Ludwik Adamowicz",

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T1 - Calculated Relative Thermodynamic Stabilities of the Gd@C82Isomers

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2021

Y1 - 2021

N2 - Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 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 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.

AB - Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 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 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.

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Calculated Relative Thermodynamic Stabilities of the Gd@C₈₂Isomers

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