Eu@C86 isomers: Calculated relative populations

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

doi:10.1080/1536383X.2020.1724104

Eu@C₈₆ isomers: Calculated relative populations

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

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

5 Scopus citations

Abstract

Relative 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 calculations (M06-2X/3-21G ∼ SDD entropy term, M06-2X/6-31G*∼SDD or B2PLYP(D)/6-31G*∼SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.

Original language	English (US)
Pages (from-to)	565-570
Number of pages	6
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	28
Issue number	7
DOIs	https://doi.org/10.1080/1536383X.2020.1724104
State	Published - Jul 2 2020

Keywords

DFT & MP2 computations
Eu@C
Gibbs-energy evaluations
IPR fullerene cages
isomeric populations
metallofullerenes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2020.1724104

Cite this

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title = "Eu@C86 isomers: Calculated relative populations",

abstract = "Relative 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 calculations (M06-2X/3-21G ∼ SDD entropy term, M06-2X/6-31G*∼SDD or B2PLYP(D)/6-31G*∼SDD energetics). The calculations confirm that the recently isolated Eu@C1(7)-C86 species is a major isomer in a relevant temperature region. Relationship to the empty C86 cages is discussed, too.",

keywords = "DFT & MP2 computations, Eu@C, Gibbs-energy evaluations, IPR fullerene cages, isomeric populations, metallofullerenes",

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

note = "Funding Information: The reported research has been supported by the NSFC (21171061 & 51472095), the Program for Changjiang Scholars and Innovative Research Team in University (IRT1014); by the Charles University Center of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15_003/0000417), and by the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities. Publisher Copyright: {\textcopyright} 2020, {\textcopyright} 2020 Taylor & Francis Group, LLC.",

year = "2020",

month = jul,

day = "2",

doi = "10.1080/1536383X.2020.1724104",

language = "English (US)",

volume = "28",

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T2 - Calculated relative populations

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Bao, Lipiao

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

N1 - Funding Information: The reported research has been supported by the NSFC (21171061 & 51472095), the Program for Changjiang Scholars and Innovative Research Team in University (IRT1014); by the Charles University Center of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15_003/0000417), and by the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities. Publisher Copyright: © 2020, © 2020 Taylor & Francis Group, LLC.

PY - 2020/7/2

Y1 - 2020/7/2

N2 - Relative 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 calculations (M06-2X/3-21G ∼ SDD entropy term, M06-2X/6-31G*∼SDD or B2PLYP(D)/6-31G*∼SDD energetics). The calculations confirm that the recently isolated Eu@C1(7)-C86 species is a major isomer in a relevant temperature region. Relationship to the empty C86 cages is discussed, too.

AB - Relative 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 calculations (M06-2X/3-21G ∼ SDD entropy term, M06-2X/6-31G*∼SDD or B2PLYP(D)/6-31G*∼SDD energetics). The calculations confirm that the recently isolated Eu@C1(7)-C86 species is a major isomer in a relevant temperature region. Relationship to the empty C86 cages is discussed, too.

KW - DFT & MP2 computations

KW - Eu@C

KW - Gibbs-energy evaluations

KW - IPR fullerene cages

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KW - metallofullerenes

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