Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3
The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occ...
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2007
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| Acceso en línea: | http://dspace.utpl.edu.ec/handle/123456789/19298 |
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Agregar Etiqueta | _version_ | 1863437815774183424 |
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| author | Stashans, A. |
| author2 | Chamba, G. Pinto, H. |
| author2_role | author author |
| author_facet | Stashans, A. Chamba, G. Pinto, H. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Chamba, G. Pinto, H. |
| dc.date.none.fl_str_mv | 2007-05-08 2008-02-01 2017-06-16T22:03:18Z 2017-06-16T22:03:18Z 25/07/2007 |
| dc.identifier.none.fl_str_mv | 10.1002/jcc.20777 1928651 10.1002/jcc.20777 http://dspace.utpl.edu.ec/handle/123456789/19298 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Journal of Computational Chemistry |
| 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 | CaCO 3 |
| dc.title.none.fl_str_mv | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occur naturally in anhydrous crystalline forms, calcite and aragonite, were considered in the present investigation. The obtained diagrams of density of states show similar patterns for both materials. The spatial structures are computed and analyzed in comparison to the available experimental data. The electronic properties and atomic displacements because of the trace element Sr-incorporation are discussed in a comparative manner for the two crystalline structures. © 2007 Wiley Periodicals, Inc. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_38f8f9354195d769039a3d2244ef5f8a |
| identifier_str_mv | 10.1002/jcc.20777 1928651 |
| 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:123456789/19298 |
| publishDate | 2007 |
| publisher.none.fl_str_mv | Journal of Computational Chemistry |
| 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 | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3Stashans, A.Chamba, G.Pinto, H.CaCO 3The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occur naturally in anhydrous crystalline forms, calcite and aragonite, were considered in the present investigation. The obtained diagrams of density of states show similar patterns for both materials. The spatial structures are computed and analyzed in comparison to the available experimental data. The electronic properties and atomic displacements because of the trace element Sr-incorporation are discussed in a comparative manner for the two crystalline structures. © 2007 Wiley Periodicals, Inc.Journal of Computational Chemistry2017-06-16T22:03:18Z2007-05-082017-06-16T22:03:18Z2008-02-0125/07/2007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1002/jcc.20777192865110.1002/jcc.20777http://dspace.utpl.edu.ec/handle/123456789/19298Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:18Zoai:dspace.utpl.edu.ec:123456789/19298Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:18Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 Stashans, A. CaCO 3 |
| status_str | publishedVersion |
| title | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| title_full | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| title_fullStr | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| title_full_unstemmed | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| title_short | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| title_sort | Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 |
| topic | CaCO 3 |
| url | http://dspace.utpl.edu.ec/handle/123456789/19298 |