Calculated Relative Thermodynamic Stabilities of the Gd@C82 Isomers | Zendy

Zdeněk Slanina | Zendy; Filip Uhlı́k | Zendy; Takeshi Akasaka | Zendy; Xing Lü | Zendy; Ludwik Adamowicz | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Calculated Relative Thermodynamic Stabilities of the Gd@C₈₂ Isomers

Author(s) -

Zdeněk Slanina,

Filip Uhlı́k,

Takeshi Akasaka,

Xing Lü,

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research