Eu@C86 isomers: Calculated relative populations

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

Eu@C86 isomers: Calculated relative populations

2020

Zdeněk Slanina
Filip Uhlík
Lipiao Bao
Takeshi Akasaka
Xing Lu
Ludwik Adamowicz

AbstractRelative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C86 are computed using the Gibbs energy based on characteristics from density functional theory calcula...

Keywords:

Materials science
Gibbs free energy
Inorganic chemistry
Thermodynamics
Density functional theory

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