Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals
Autor(a) principal: | |
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Data de Publicação: | 1995 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRGS |
Texto Completo: | http://hdl.handle.net/10183/204990 |
Resumo: | We perform a further test of a simple atom–atom model of the intermolecular potential of C60 by applying it to the alkali‐metal doped crystals KnC60, 0<n≤6. The model consists in an icosahedron of 12 Lennard‐Jones interaction sites and no further refinement of its LJ parameters is performed. The electrostatic interactions due to the charges transferred by K atoms are taken into account. Several statical and dynamical properties, at room temperature and zero pressure, are calculated by constant‐pressure molecular dynamics methods. Comparison with available experimental data shows that the icosahedron model plus an accumulative charge at each interaction site, gives good results for n≤4, but further improvement is needed for n=6. |
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Gamba, Z.Martinez Pino, Gerardo Guido2020-01-28T04:11:40Z19950021-9606http://hdl.handle.net/10183/204990000084719We perform a further test of a simple atom–atom model of the intermolecular potential of C60 by applying it to the alkali‐metal doped crystals KnC60, 0<n≤6. The model consists in an icosahedron of 12 Lennard‐Jones interaction sites and no further refinement of its LJ parameters is performed. The electrostatic interactions due to the charges transferred by K atoms are taken into account. Several statical and dynamical properties, at room temperature and zero pressure, are calculated by constant‐pressure molecular dynamics methods. Comparison with available experimental data shows that the icosahedron model plus an accumulative charge at each interaction site, gives good results for n≤4, but further improvement is needed for n=6.application/pdfengThe journal of chemical physics. New York. Vol. 102, no. 20 (May 1995), p. 8132-8137Física da matéria condensadaCarbonoDopagem de semicondutoresEstruturas cristalinasTest of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystalsEstrangeiroinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSTEXT000084719.pdf.txt000084719.pdf.txtExtracted Texttext/plain33060http://www.lume.ufrgs.br/bitstream/10183/204990/2/000084719.pdf.txt3b4a27bebdac93ff168c7be57c922f45MD52ORIGINAL000084719.pdfTexto completo (inglês)application/pdf532134http://www.lume.ufrgs.br/bitstream/10183/204990/1/000084719.pdf5a2b06b7ed0fbb2ef39fffd9fd48d593MD5110183/2049902020-01-29 05:08:30.897194oai:www.lume.ufrgs.br:10183/204990Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2020-01-29T07:08:30Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false |
dc.title.pt_BR.fl_str_mv |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
title |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
spellingShingle |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals Gamba, Z. Física da matéria condensada Carbono Dopagem de semicondutores Estruturas cristalinas |
title_short |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
title_full |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
title_fullStr |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
title_full_unstemmed |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
title_sort |
Test of a simple model of the intermolecular pontetial of C60 on the series of KnC60, 0 < N >=6, crystals |
author |
Gamba, Z. |
author_facet |
Gamba, Z. Martinez Pino, Gerardo Guido |
author_role |
author |
author2 |
Martinez Pino, Gerardo Guido |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Gamba, Z. Martinez Pino, Gerardo Guido |
dc.subject.por.fl_str_mv |
Física da matéria condensada Carbono Dopagem de semicondutores Estruturas cristalinas |
topic |
Física da matéria condensada Carbono Dopagem de semicondutores Estruturas cristalinas |
description |
We perform a further test of a simple atom–atom model of the intermolecular potential of C60 by applying it to the alkali‐metal doped crystals KnC60, 0<n≤6. The model consists in an icosahedron of 12 Lennard‐Jones interaction sites and no further refinement of its LJ parameters is performed. The electrostatic interactions due to the charges transferred by K atoms are taken into account. Several statical and dynamical properties, at room temperature and zero pressure, are calculated by constant‐pressure molecular dynamics methods. Comparison with available experimental data shows that the icosahedron model plus an accumulative charge at each interaction site, gives good results for n≤4, but further improvement is needed for n=6. |
publishDate |
1995 |
dc.date.issued.fl_str_mv |
1995 |
dc.date.accessioned.fl_str_mv |
2020-01-28T04:11:40Z |
dc.type.driver.fl_str_mv |
Estrangeiro info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10183/204990 |
dc.identifier.issn.pt_BR.fl_str_mv |
0021-9606 |
dc.identifier.nrb.pt_BR.fl_str_mv |
000084719 |
identifier_str_mv |
0021-9606 000084719 |
url |
http://hdl.handle.net/10183/204990 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.ispartof.pt_BR.fl_str_mv |
The journal of chemical physics. New York. Vol. 102, no. 20 (May 1995), p. 8132-8137 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
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reponame:Repositório Institucional da UFRGS instname:Universidade Federal do Rio Grande do Sul (UFRGS) instacron:UFRGS |
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Universidade Federal do Rio Grande do Sul (UFRGS) |
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UFRGS |
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Repositório Institucional da UFRGS |
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Repositório Institucional da UFRGS |
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http://www.lume.ufrgs.br/bitstream/10183/204990/2/000084719.pdf.txt http://www.lume.ufrgs.br/bitstream/10183/204990/1/000084719.pdf |
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