Periodic DFT study of molecular crystals
Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained res...
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| Інші автори: | , |
| Формат: | article |
| Опубліковано: |
2013
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| Предмети: | |
| Онлайн доступ: | http://dspace.utpl.edu.ec/handle/123456789/19188 |
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Додати тег | _version_ | 1863437815250944000 |
|---|---|
| author | Rivera Escobar, R. |
| author2 | Stashans, A. Castillo Malla, D. |
| author2_role | author author |
| author_facet | Rivera Escobar, R. Stashans, A. Castillo Malla, D. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Rivera Escobar, R. Stashans, A. Castillo Malla, D. |
| dc.date.none.fl_str_mv | 13/03/2013 2013-03-13 2013-01-01 2017-06-16T22:03:06Z 2017-06-16T22:03:06Z |
| dc.identifier.none.fl_str_mv | doi 20780958 9.79E+17 doi http://dspace.utpl.edu.ec/handle/123456789/19188 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Lecture Notes in Engineering and Computer Science |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | DFT |
| dc.title.none.fl_str_mv | Periodic DFT study of molecular crystals |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained results show that it is possible to reproduce very well the geometry of at least some molecular crystals if computational parameters are chosen adequately. In addition to reproducing crystalline structures of the compounds in close agreement with the available experimental data, the present work reports analysis on the chemical bonding in the materials and gives total and partial density of states of these molecular crystals for the first time. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_60ed9b7c291d84ddc54a4a169230da0c |
| identifier_str_mv | doi 20780958 9.79E+17 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19188 |
| publishDate | 2013 |
| publisher.none.fl_str_mv | Lecture Notes in Engineering and Computer Science |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Periodic DFT study of molecular crystalsRivera Escobar, R.Stashans, A.Castillo Malla, D.DFTTwo molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained results show that it is possible to reproduce very well the geometry of at least some molecular crystals if computational parameters are chosen adequately. In addition to reproducing crystalline structures of the compounds in close agreement with the available experimental data, the present work reports analysis on the chemical bonding in the materials and gives total and partial density of states of these molecular crystals for the first time.Lecture Notes in Engineering and Computer Science2017-06-16T22:03:06Z2013-03-132017-06-16T22:03:06Z2013-01-0113/03/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articledoi207809589.79E+17doihttp://dspace.utpl.edu.ec/handle/123456789/19188Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:06Zoai:dspace.utpl.edu.ec:123456789/19188Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:06Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Periodic DFT study of molecular crystals Rivera Escobar, R. DFT |
| status_str | publishedVersion |
| title | Periodic DFT study of molecular crystals |
| title_full | Periodic DFT study of molecular crystals |
| title_fullStr | Periodic DFT study of molecular crystals |
| title_full_unstemmed | Periodic DFT study of molecular crystals |
| title_short | Periodic DFT study of molecular crystals |
| title_sort | Periodic DFT study of molecular crystals |
| topic | DFT |
| url | http://dspace.utpl.edu.ec/handle/123456789/19188 |