Calculations of the relative populations of Lu@C isomers

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

doi:10.1080/1536383X.2019.1633523

Calculations of the relative populations of Lu@C isomers

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

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

13 Scopus citations

Abstract

Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C₈₂ are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G (Formula presented.) SDD entropy term, B2PLYPD/6-31G (Formula presented.) SDD energetics). In agreement with observations, the major isomer has the (Formula presented.) cage.

Original language	English (US)
Pages (from-to)	710-714
Number of pages	5
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	27
Issue number	9
DOIs	https://doi.org/10.1080/1536383X.2019.1633523
State	Published - 2019

Keywords

DFT & MP2 computations
Gibbs-energy evaluations
IPR fullerene cages
Lu@C82
isomeric populations
metallofullerenes

ASJC Scopus subject areas

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

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10.1080/1536383X.2019.1633523

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title = "Calculations of the relative populations of Lu@C isomers",

abstract = "Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G (Formula presented.) SDD entropy term, B2PLYPD/6-31G (Formula presented.) SDD energetics). In agreement with observations, the major isomer has the (Formula presented.) cage.",

keywords = "DFT & MP2 computations, Gibbs-energy evaluations, IPR fullerene cages, Lu@C82, isomeric populations, metallofullerenes",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Wangqiang Shen 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 Center 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. Publisher Copyright: {\textcopyright} 2019, {\textcopyright} 2019 Taylor & Francis Group, LLC.",

year = "2019",

doi = "10.1080/1536383X.2019.1633523",

language = "English (US)",

volume = "27",

pages = "710--714",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

issn = "1536-383X",

publisher = "Taylor and Francis Ltd.",

number = "9",

}

TY - JOUR

T1 - Calculations of the relative populations of Lu@C isomers

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Shen, Wangqiang

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 Center 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. Publisher Copyright: © 2019, © 2019 Taylor & Francis Group, LLC.

PY - 2019

Y1 - 2019

N2 - Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G (Formula presented.) SDD entropy term, B2PLYPD/6-31G (Formula presented.) SDD energetics). In agreement with observations, the major isomer has the (Formula presented.) cage.

AB - Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G (Formula presented.) SDD entropy term, B2PLYPD/6-31G (Formula presented.) SDD energetics). In agreement with observations, the major isomer has the (Formula presented.) cage.

KW - DFT & MP2 computations

KW - Gibbs-energy evaluations

KW - IPR fullerene cages

KW - Lu@C82

KW - isomeric populations

KW - metallofullerenes

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SP - 710

EP - 714

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

IS - 9

ER -

Calculations of the relative populations of Lu@C isomers

Abstract

Keywords

ASJC Scopus subject areas

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