Optical properties of tetrahedral amorphous carbon nitride

we calculated the optical properties of three amorphous tetrahedral carbon-based clusters of the type a - C21-iNiH28 with 6-atom boat-type rings. The 28 hydrogens passivate the outermost dangling bonds and i is 0, 1 or 4. The theoretical DFT-LDA based method used minimizes the energy of the clusters...

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Detalles Bibliográficos
Autores: Valladares, AA, McNelis, MA, Valladares, R, Valladares, A
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:1999
País:México
Institución:Universidad Nacional Autónoma de México
Repositorio:Sistema de Información de la Facultad de Ciencias, UNAM
OAI Identifier:oai:repositorio.fciencias.unam.mx:11154/2654
Acceso en línea:http://hdl.handle.net/11154/2654
Access Level:acceso abierto
Palabra clave:Materials Science, Multidisciplinary
Physics, Condensed Matter
Polymer Science
amorphous semiconductors
clusters
tetrahedral carbon
ab initio density functional calculations
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spelling Optical properties of tetrahedral amorphous carbon nitrideValladares, AAMcNelis, MAValladares, RValladares, AMaterials Science, MultidisciplinaryPhysics, Condensed MatterPolymer Scienceamorphous semiconductorsclusterstetrahedral carbonab initio density functional calculationswe calculated the optical properties of three amorphous tetrahedral carbon-based clusters of the type a - C21-iNiH28 with 6-atom boat-type rings. The 28 hydrogens passivate the outermost dangling bonds and i is 0, 1 or 4. The theoretical DFT-LDA based method used minimizes the energy of the clusters and provides the energy spectrum and the optical transitions for the minimum energy structures. The optical absorption spectrum is analyzed for each cluster and is consistent with previous results obtained by the authors for the behaviour of the energy gap.2011-01-22T10:27:41Z2011-01-22T10:27:41Z1999info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article0379-6779http://hdl.handle.net/11154/26542673103(40603):2572-2573reponame:Sistema de Información de la Facultad de Ciencias, UNAMinstname:Universidad Nacional Autónoma de Méxicoinstacron:UNAMenSynthetic Metalsinfo:eu-repo/semantics/openAccessoai:repositorio.fciencias.unam.mx:11154/26542025-09-17T19:21:12Z
dc.title.none.fl_str_mv Optical properties of tetrahedral amorphous carbon nitride
title Optical properties of tetrahedral amorphous carbon nitride
spellingShingle Optical properties of tetrahedral amorphous carbon nitride
Valladares, AA
Materials Science, Multidisciplinary
Physics, Condensed Matter
Polymer Science
amorphous semiconductors
clusters
tetrahedral carbon
ab initio density functional calculations
title_short Optical properties of tetrahedral amorphous carbon nitride
title_full Optical properties of tetrahedral amorphous carbon nitride
title_fullStr Optical properties of tetrahedral amorphous carbon nitride
title_full_unstemmed Optical properties of tetrahedral amorphous carbon nitride
title_sort Optical properties of tetrahedral amorphous carbon nitride
dc.creator.none.fl_str_mv Valladares, AA
McNelis, MA
Valladares, R
Valladares, A
author Valladares, AA
author_facet Valladares, AA
McNelis, MA
Valladares, R
Valladares, A
author_role author
author2 McNelis, MA
Valladares, R
Valladares, A
author2_role author
author
author
dc.subject.none.fl_str_mv Materials Science, Multidisciplinary
Physics, Condensed Matter
Polymer Science
amorphous semiconductors
clusters
tetrahedral carbon
ab initio density functional calculations
topic Materials Science, Multidisciplinary
Physics, Condensed Matter
Polymer Science
amorphous semiconductors
clusters
tetrahedral carbon
ab initio density functional calculations
description we calculated the optical properties of three amorphous tetrahedral carbon-based clusters of the type a - C21-iNiH28 with 6-atom boat-type rings. The 28 hydrogens passivate the outermost dangling bonds and i is 0, 1 or 4. The theoretical DFT-LDA based method used minimizes the energy of the clusters and provides the energy spectrum and the optical transitions for the minimum energy structures. The optical absorption spectrum is analyzed for each cluster and is consistent with previous results obtained by the authors for the behaviour of the energy gap.
publishDate 1999
dc.date.none.fl_str_mv 1999
2011-01-22T10:27:41Z
2011-01-22T10:27:41Z
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv 0379-6779
http://hdl.handle.net/11154/2654
2673
identifier_str_mv 0379-6779
2673
url http://hdl.handle.net/11154/2654
dc.language.none.fl_str_mv en
language_invalid_str_mv en
dc.relation.none.fl_str_mv Synthetic Metals
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv 103(40603):2572-2573
reponame:Sistema de Información de la Facultad de Ciencias, UNAM
instname:Universidad Nacional Autónoma de México
instacron:UNAM
instname_str Universidad Nacional Autónoma de México
instacron_str UNAM
institution UNAM
reponame_str Sistema de Información de la Facultad de Ciencias, UNAM
collection Sistema de Información de la Facultad de Ciencias, UNAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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