Calculated relative populations for the Eu@C82 isomers

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

doi:10.1016/j.cplett.2019.04.011

Calculated relative populations for the Eu@C₈₂ isomers

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

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

6 Scopus citations

Abstract

Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C₈₂ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G^∗∼SDD entropy term, M06-2X/6-31+G^∗∼SDD or B2PLYPD/6-31G^∗∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.

Original language	English (US)
Pages (from-to)	29-33
Number of pages	5
Journal	Chemical Physics Letters
Volume	726
DOIs	https://doi.org/10.1016/j.cplett.2019.04.011
State	Published - Jul 2019

Keywords

DFT & MP2 computations
Eu@C
Gibbs-energy evaluations
IPR fullerene cages
Isomeric populations
Metallofullerenes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2019.04.011

Cite this

@article{9ca85346a774486baefc756514781826,

title = "Calculated relative populations for the Eu@C82 isomers",

abstract = "Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G∗∼SDD entropy term, M06-2X/6-31+G∗∼SDD or B2PLYPD/6-31G∗∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.",

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 research has been supported by the National Thousand Talents Program of China , the NSFC ( 21171061 & 51472095 ), and the Program for Changjiang Scholars and Innovative Research Team in University ( IRT1014 ); by the Charles University Centre of Advanced Materials/CUCAM ( CZ.02.1.01/0.0/0.0/15_003/0000417 ), MetaCentrum ( LM2010005 ) and CERIT-SC ( CZ.1.05/3.2.00/08.0144 ) computing facilities. The reference list is substantially reduced owing to a referee suggestion. Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = jul,

doi = "10.1016/j.cplett.2019.04.011",

language = "English (US)",

volume = "726",

pages = "29--33",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

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T1 - Calculated relative populations for the Eu@C82 isomers

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Bao, Lipiao

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

N1 - Funding Information: The research has been supported by the National Thousand Talents Program of China , the NSFC ( 21171061 & 51472095 ), and the Program for Changjiang Scholars and Innovative Research Team in University ( IRT1014 ); by the Charles University Centre of Advanced Materials/CUCAM ( CZ.02.1.01/0.0/0.0/15_003/0000417 ), MetaCentrum ( LM2010005 ) and CERIT-SC ( CZ.1.05/3.2.00/08.0144 ) computing facilities. The reference list is substantially reduced owing to a referee suggestion. Publisher Copyright: © 2019 Elsevier B.V.

PY - 2019/7

Y1 - 2019/7

N2 - Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G∗∼SDD entropy term, M06-2X/6-31+G∗∼SDD or B2PLYPD/6-31G∗∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.

AB - Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G∗∼SDD entropy term, M06-2X/6-31+G∗∼SDD or B2PLYPD/6-31G∗∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.

KW - DFT & MP2 computations

KW - Eu@C

KW - Gibbs-energy evaluations

KW - IPR fullerene cages

KW - Isomeric populations

KW - Metallofullerenes

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