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...
Main Authors: | , , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2012-11-01
|
Series: | Molecules |
Subjects: | |
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 |