Y@C82 metallofullerene: calculated isomeric composition

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

doi:10.1080/1536383X.2023.2209225

Y@C₈₂ metallofullerene: calculated isomeric composition

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

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

1 Scopus citations

Abstract

Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C₈₂ under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6–31G (Formula presented.) (Formula presented.) SDD entropy, B3LYP/6–31G (Formula presented.) (Formula presented.) SDD and B2PLYPD/6–31 + G (Formula presented.) (Formula presented.) SDD energetics). Two major species are predicted, Y@ (Formula presented.) -C₈₂ and Y@ (Formula presented.) -C₈₂, their calculated equilibrium relative populations agreeing with observations.

Original language	English (US)
Pages (from-to)	775-780
Number of pages	6
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	31
Issue number	8
DOIs	https://doi.org/10.1080/1536383X.2023.2209225
State	Published - 2023

Keywords

Fullerene
Isomeric composition
Metallofullerene
Quantum-chemical calculations
Y@C82

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.2023.2209225

Cite this

@article{274c883d5aab4849bcd842ebafdf4771,

title = "Y@C82 metallofullerene: calculated isomeric composition",

abstract = "Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6–31G (Formula presented.) (Formula presented.) SDD entropy, B3LYP/6–31G (Formula presented.) (Formula presented.) SDD and B2PLYPD/6–31 + G (Formula presented.) (Formula presented.) SDD energetics). Two major species are predicted, Y@ (Formula presented.) -C82 and Y@ (Formula presented.) -C82, their calculated equilibrium relative populations agreeing with observations.",

keywords = "Fullerene, Isomeric composition, Metallofullerene, Quantum-chemical calculations, Y@C82",

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

note = "Publisher Copyright: {\textcopyright} 2023 Taylor \& Francis Group, LLC.",

year = "2023",

doi = "10.1080/1536383X.2023.2209225",

language = "English (US)",

volume = "31",

pages = "775--780",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

issn = "1536-383X",

publisher = "Taylor and Francis Ltd.",

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TY - JOUR

T1 - Y@C82 metallofullerene

T2 - calculated isomeric composition

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Bao, Lipiao

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2023

Y1 - 2023

N2 - Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6–31G (Formula presented.) (Formula presented.) SDD entropy, B3LYP/6–31G (Formula presented.) (Formula presented.) SDD and B2PLYPD/6–31 + G (Formula presented.) (Formula presented.) SDD energetics). Two major species are predicted, Y@ (Formula presented.) -C82 and Y@ (Formula presented.) -C82, their calculated equilibrium relative populations agreeing with observations.

AB - Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6–31G (Formula presented.) (Formula presented.) SDD entropy, B3LYP/6–31G (Formula presented.) (Formula presented.) SDD and B2PLYPD/6–31 + G (Formula presented.) (Formula presented.) SDD energetics). Two major species are predicted, Y@ (Formula presented.) -C82 and Y@ (Formula presented.) -C82, their calculated equilibrium relative populations agreeing with observations.

KW - Fullerene

KW - Isomeric composition

KW - Metallofullerene

KW - Quantum-chemical calculations

KW - Y@C82

UR - https://www.scopus.com/pages/publications/85159631494

UR - https://www.scopus.com/pages/publications/85159631494#tab=citedBy

U2 - 10.1080/1536383X.2023.2209225

DO - 10.1080/1536383X.2023.2209225

M3 - Article

AN - SCOPUS:85159631494

SN - 1536-383X

VL - 31

SP - 775

EP - 780

JO - Fullerenes Nanotubes and Carbon Nanostructures

JF - Fullerenes Nanotubes and Carbon Nanostructures

IS - 8

ER -