Calculated relative populations of Sm@C82 isomers

Zdeněk Slanina; Filip Uhlík; Lai Feng; Ludwik Adamowicz

doi:10.1080/1536383X.2017.1373643

Calculated relative populations of Sm@C₈₂ isomers

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

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

15 Scopus citations

Abstract

Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C₈₂ are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*∼SDD energy and M06/3-21G∼SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C_2v(9)-C₈₂ : Sm@C_s(c; 6)-C₈₂ : Sm@C₂(c; 5)-C₈₂ : Sm@C_3v(a; 7)-C₈₂ = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C₈₂ isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.

Original language	English (US)
Pages (from-to)	233-238
Number of pages	6
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	26
Issue number	5
DOIs	https://doi.org/10.1080/1536383X.2017.1373643
State	Published - May 4 2018

Keywords

DFT computations
Gibbs-energy evaluations
IPR fullerene cages
Sm@C
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.2017.1373643

Cite this

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title = "Calculated relative populations of Sm@C82 isomers",

abstract = "Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*∼SDD energy and M06/3-21G∼SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C2v(9)-C82 : Sm@Cs(c; 6)-C82 : Sm@C2(c; 5)-C82 : Sm@C3v(a; 7)-C82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.",

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

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lai Feng and Ludwik Adamowicz",

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year = "2018",

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T1 - Calculated relative populations of Sm@C82 isomers

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Feng, Lai

AU - Adamowicz, Ludwik

PY - 2018/5/4

Y1 - 2018/5/4

N2 - Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*∼SDD energy and M06/3-21G∼SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C2v(9)-C82 : Sm@Cs(c; 6)-C82 : Sm@C2(c; 5)-C82 : Sm@C3v(a; 7)-C82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.

AB - Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*∼SDD energy and M06/3-21G∼SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C2v(9)-C82 : Sm@Cs(c; 6)-C82 : Sm@C2(c; 5)-C82 : Sm@C3v(a; 7)-C82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.

KW - DFT computations

KW - Gibbs-energy evaluations

KW - IPR fullerene cages

KW - Sm@C

KW - isomeric populations

KW - metallofullerenes

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