Eu@C88 Isomers: Calculated Relative Populations

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

doi:10.1149/2162-8777/ac9755

Eu@C₈₈ Isomers: Calculated Relative Populations

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

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₈ are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C ₂(27)-C₈₈ species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.

Original language	English (US)
Article number	101008
Journal	ECS Journal of Solid State Science and Technology
Volume	11
Issue number	10
DOIs	https://doi.org/10.1149/2162-8777/ac9755
State	Published - Oct 2022

Keywords

Chemical properties of electronic materials
Electron Devices
Fullerenes
Nanoclusters
Nanoscale materials
Theory and Modelling

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

Access to Document

10.1149/2162-8777/ac9755

Cite this

@article{a089a00c20204239a2ec48a38ec6e4e7,

title = "Eu@C88 Isomers: Calculated Relative Populations",

abstract = "Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C 2(27)-C88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.",

keywords = "Chemical properties of electronic materials, Electron Devices, Fullerenes, Nanoclusters, Nanoscale materials, Theory and Modelling",

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

note = "Publisher Copyright: {\textcopyright} 2022 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.",

year = "2022",

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doi = "10.1149/2162-8777/ac9755",

language = "English (US)",

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T1 - Eu@C88 Isomers

T2 - Calculated Relative Populations

AU - Uhlík, Filip

AU - Slanina, Zdeněk

AU - Bao, Lipiao

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2022/10

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N2 - Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C 2(27)-C88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.

AB - Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, and the MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@C 2(27)-C88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.

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