Calculated relative populations of Sm@C82 isomers

Zdeněk Slanina, Filip Uhlík, Lai Feng, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)233-238
Number of pages6
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume26
Issue number5
DOIs
StatePublished - May 4 2018

Fingerprint

Isomers
partitions
isomers
Gibbs free energy
thermodynamic equilibrium
Density functional theory
Entropy
solubility
Solubility
Metals
Thermodynamics
entropy
density functional theory
Kinetics
energy
kinetics
metals
Temperature
temperature

Keywords

  • DFT computations
  • Gibbs-energy evaluations
  • IPR fullerene cages
  • isomeric populations
  • metallofullerenes
  • Sm@C

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

Cite this

Calculated relative populations of Sm@C82 isomers. / Slanina, Zdeněk; Uhlík, Filip; Feng, Lai; Adamowicz, Ludwik.

In: Fullerenes Nanotubes and Carbon Nanostructures, Vol. 26, No. 5, 04.05.2018, p. 233-238.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Feng, Lai ; Adamowicz, Ludwik. / Calculated relative populations of Sm@C82 isomers. In: Fullerenes Nanotubes and Carbon Nanostructures. 2018 ; Vol. 26, No. 5. pp. 233-238.
@article{e27706aefbd14373a71faae6c67ae1f0,
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, isomeric populations, metallofullerenes, Sm@C",
author = "Zdeněk Slanina and Filip Uhl{\'i}k and Lai Feng and Ludwik Adamowicz",
year = "2018",
month = "5",
day = "4",
doi = "10.1080/1536383X.2017.1373643",
language = "English (US)",
volume = "26",
pages = "233--238",
journal = "Fullerenes Nanotubes and Carbon Nanostructures",
issn = "1536-383X",
publisher = "Taylor and Francis Ltd.",
number = "5",

}

TY - JOUR

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 - isomeric populations

KW - metallofullerenes

KW - Sm@C

UR - http://www.scopus.com/inward/record.url?scp=85045032300&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85045032300&partnerID=8YFLogxK

U2 - 10.1080/1536383X.2017.1373643

DO - 10.1080/1536383X.2017.1373643

M3 - Article

AN - SCOPUS:85045032300

VL - 26

SP - 233

EP - 238

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

SN - 1536-383X

IS - 5

ER -