Tm@C82: Calculated Isomeric Populations

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

doi:10.1149/2162-8777/ad910e

Tm@C₈₂: Calculated Isomeric Populations

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

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

1 Scopus citations

Abstract

Relative equilibrium populations of the four potential-energy-lowest IPR (isolated-pentagon-rule) isomers of Tm@C₈₂ under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics from the density functional theory calculations at the B3LYP/6-31G*∼SDD level. Tm@C_2v(9)-C₈₂ and Tm@C_s(6)-C₈₂ are concluded as the most populated species. The calculations agree with available observations.

Original language	English (US)
Article number	111002
Journal	ECS Journal of Solid State Science and Technology
Volume	13
Issue number	11
DOIs	https://doi.org/10.1149/2162-8777/ad910e
State	Published - Nov 1 2024

Keywords

DFT-computational evaluations
Fullerenes
Isomeric populations
Metallofullerenes
Tm@C

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

Access to Document

10.1149/2162-8777/ad910e

Cite this

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title = "Tm@C82: Calculated Isomeric Populations",

abstract = "Relative equilibrium populations of the four potential-energy-lowest IPR (isolated-pentagon-rule) isomers of Tm@C82 under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics from the density functional theory calculations at the B3LYP/6-31G*∼SDD level. Tm@C2v(9)-C82 and Tm@Cs(6)-C82 are concluded as the most populated species. The calculations agree with available observations.",

keywords = "DFT-computational evaluations, Fullerenes, Isomeric populations, Metallofullerenes, Tm@C",

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

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T2 - Calculated Isomeric Populations

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2024/11/1

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AB - Relative equilibrium populations of the four potential-energy-lowest IPR (isolated-pentagon-rule) isomers of Tm@C82 under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics from the density functional theory calculations at the B3LYP/6-31G*∼SDD level. Tm@C2v(9)-C82 and Tm@Cs(6)-C82 are concluded as the most populated species. The calculations agree with available observations.

KW - DFT-computational evaluations

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KW - Isomeric populations

KW - Metallofullerenes

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