Computational modeling of the Ce@C82 metallofullerene isomeric composition

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

doi:10.1149/2.0051912jss

Computational modeling of the Ce@C82 metallofullerene isomeric composition

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

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Abstract

Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).

Original language	English (US)
Pages (from-to)	M118-M121
Journal	ECS Journal of Solid State Science and Technology
Volume	8
Issue number	12
DOIs	https://doi.org/10.1149/2.0051912jss
State	Published - 2019

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

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title = "Computational modeling of the Ce@C82 metallofullerene isomeric composition",

abstract = "Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).",

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T1 - Computational modeling of the Ce@C82 metallofullerene isomeric composition

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2019

Y1 - 2019

N2 - Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).

AB - Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).

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Computational modeling of the Ce@C82 metallofullerene isomeric composition

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