Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics

Li@C(60) and Li@C(70) can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C(60), Li(2)@C(60) and Li(3)@C(60) with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets....

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Detalles Bibliográficos
Autores principales: Slanina, Zdeněk, Uhlík, Filip, Lee, Shyi-Long, Adamowicz, Ludwik, Nagase, Shigeru
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2008
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635758/
https://www.ncbi.nlm.nih.gov/pubmed/19325833
http://dx.doi.org/10.3390/ijms9091841
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author Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Nagase, Shigeru
author_facet Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Nagase, Shigeru
author_sort Slanina, Zdeněk
collection PubMed
description Li@C(60) and Li@C(70) can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C(60), Li(2)@C(60) and Li(3)@C(60) with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li(x) @C(60) species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.
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spelling pubmed-26357582009-03-25 Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics Slanina, Zdeněk Uhlík, Filip Lee, Shyi-Long Adamowicz, Ludwik Nagase, Shigeru Int J Mol Sci Article Li@C(60) and Li@C(70) can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C(60), Li(2)@C(60) and Li(3)@C(60) with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li(x) @C(60) species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out. Molecular Diversity Preservation International (MDPI) 2008-09-17 /pmc/articles/PMC2635758/ /pubmed/19325833 http://dx.doi.org/10.3390/ijms9091841 Text en © 2008 by MDPI http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Nagase, Shigeru
Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title_full Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title_fullStr Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title_full_unstemmed Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title_short Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics
title_sort li(x)@c(60): calculations of the encapsulation energetics and thermodynamics
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635758/
https://www.ncbi.nlm.nih.gov/pubmed/19325833
http://dx.doi.org/10.3390/ijms9091841
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