Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are...

Full description

Bibliographic Details
Main Authors: Ludwik Adamowicz, Takeshi Akasaka, Shyi-Long Lee, Filip Uhlík, Zdeněk Slanina, Shigeru Nagase
Format: Article
Language:English
Published: MDPI AG 2012-11-01
Series:Molecules
Subjects:
metallofullerenes
DFT computations
isomeric stabilities
Gibbs-energy evaluations
IPR and non-IPR fullerene cages
Online Access:http://www.mdpi.com/1420-3049/17/11/13146
id doaj-268ac7f2867b40e0a647f9e63f02ab54
record_format Article
spelling doaj-268ac7f2867b40e0a647f9e63f02ab542020-11-24T20:43:05ZengMDPI AGMolecules1420-30492012-11-011711131461315610.3390/molecules171113146Stability Computations for Isomers of La@Cn (n = 72, 74, 76)Ludwik AdamowiczTakeshi AkasakaShyi-Long LeeFilip UhlíkZdeněk SlaninaShigeru NagaseDensity-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.http://www.mdpi.com/1420-3049/17/11/13146metallofullerenesDFT computationsisomeric stabilitiesGibbs-energy evaluationsIPR and non-IPR fullerene cages
collection DOAJ
language English
format Article
sources DOAJ
author Ludwik Adamowicz
Takeshi Akasaka
Shyi-Long Lee
Filip Uhlík
Zdeněk Slanina
Shigeru Nagase
spellingShingle Ludwik Adamowicz
Takeshi Akasaka
Shyi-Long Lee
Filip Uhlík
Zdeněk Slanina
Shigeru Nagase
Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
Molecules
metallofullerenes
DFT computations
isomeric stabilities
Gibbs-energy evaluations
IPR and non-IPR fullerene cages
author_facet Ludwik Adamowicz
Takeshi Akasaka
Shyi-Long Lee
Filip Uhlík
Zdeněk Slanina
Shigeru Nagase
author_sort Ludwik Adamowicz
title Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
title_short Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
title_full Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
title_fullStr Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
title_full_unstemmed Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
title_sort stability computations for isomers of la@cn (n = 72, 74, 76)
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2012-11-01
description Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
topic metallofullerenes
DFT computations
isomeric stabilities
Gibbs-energy evaluations
IPR and non-IPR fullerene cages
url http://www.mdpi.com/1420-3049/17/11/13146
work_keys_str_mv AT ludwikadamowicz stabilitycomputationsforisomersoflacnn727476
AT takeshiakasaka stabilitycomputationsforisomersoflacnn727476
AT shyilonglee stabilitycomputationsforisomersoflacnn727476
AT filipuhlik stabilitycomputationsforisomersoflacnn727476
AT zdenekslanina stabilitycomputationsforisomersoflacnn727476
AT shigerunagase stabilitycomputationsforisomersoflacnn727476
_version_ 1716820665452986368

Similar Items