Morphological Transformation Network of Nanoparticles via DFT Simulations
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1021/acs.cgd.0c00423 http://hdl.handle.net/11449/195504 |
Resumo: | The development and advancement of nanomaterials engineering have become essential points in the goal of designing new materials with applications of particular interest. Therefore, computer simulations at the atomic level have the upper hand in being able to predict the behavior, shapes, and properties of materials. In this sense, a new theoretical methodology was developed to run a complete analysis of the morphological transformation network of nanoparticles through a roadmap, in addition to establishing a direct relationship between computational models and real particles, beginning with the surface characteristics. This procedure includes the assessment of the electronic characteristics of nanoparticles as a function of the exposed surface area contribution of each nanoparticle, and it also unravels essential questions regarding the morphological contribution to the properties of this system. For the application of this methodology, the transition-metal molybdate CdMoO4 was chosen as the probe system. A computational routine able to estimate the electronic properties of nanoparticles according to the different nanoparticle morphologies was also performed. |
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Morphological Transformation Network of Nanoparticles via DFT SimulationsThe development and advancement of nanomaterials engineering have become essential points in the goal of designing new materials with applications of particular interest. Therefore, computer simulations at the atomic level have the upper hand in being able to predict the behavior, shapes, and properties of materials. In this sense, a new theoretical methodology was developed to run a complete analysis of the morphological transformation network of nanoparticles through a roadmap, in addition to establishing a direct relationship between computational models and real particles, beginning with the surface characteristics. This procedure includes the assessment of the electronic characteristics of nanoparticles as a function of the exposed surface area contribution of each nanoparticle, and it also unravels essential questions regarding the morphological contribution to the properties of this system. For the application of this methodology, the transition-metal molybdate CdMoO4 was chosen as the probe system. A computational routine able to estimate the electronic properties of nanoparticles according to the different nanoparticle morphologies was also performed.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Sao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, BrazilUniv Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN, BrazilUniv Fed Pelotas, Grad Program Mat Sci & Engn, Ctr Technol Dev, BR-96010610 Pelotas, RS, BrazilUniv Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN, BrazilSao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, BrazilCNPq: 432242/2018-0CNPq: 420062/2016-5FAPESP: 2019/08928-9FAPESP: 2013/07296-2CAPES: 001Amer Chemical SocUniversidade Estadual Paulista (Unesp)Univ Fed Rio Grande do NorteUniv Fed PelotasLaranjeira, J. A. S. [UNESP]Fabris, G. S. L. [UNESP]Ferrer, M. M.Albuquerque, A. R.Sambrano, J. R. [UNESP]2020-12-10T17:36:52Z2020-12-10T17:36:52Z2020-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article4600-4611http://dx.doi.org/10.1021/acs.cgd.0c00423Crystal Growth & Design. Washington: Amer Chemical Soc, v. 20, n. 7, p. 4600-4611, 2020.1528-7483http://hdl.handle.net/11449/19550410.1021/acs.cgd.0c00423WOS:000546699900042Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengCrystal Growth & Designinfo:eu-repo/semantics/openAccess2021-10-23T09:06:21Zoai:repositorio.unesp.br:11449/195504Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:29:50.580900Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
title |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
spellingShingle |
Morphological Transformation Network of Nanoparticles via DFT Simulations Laranjeira, J. A. S. [UNESP] |
title_short |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
title_full |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
title_fullStr |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
title_full_unstemmed |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
title_sort |
Morphological Transformation Network of Nanoparticles via DFT Simulations |
author |
Laranjeira, J. A. S. [UNESP] |
author_facet |
Laranjeira, J. A. S. [UNESP] Fabris, G. S. L. [UNESP] Ferrer, M. M. Albuquerque, A. R. Sambrano, J. R. [UNESP] |
author_role |
author |
author2 |
Fabris, G. S. L. [UNESP] Ferrer, M. M. Albuquerque, A. R. Sambrano, J. R. [UNESP] |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Univ Fed Rio Grande do Norte Univ Fed Pelotas |
dc.contributor.author.fl_str_mv |
Laranjeira, J. A. S. [UNESP] Fabris, G. S. L. [UNESP] Ferrer, M. M. Albuquerque, A. R. Sambrano, J. R. [UNESP] |
description |
The development and advancement of nanomaterials engineering have become essential points in the goal of designing new materials with applications of particular interest. Therefore, computer simulations at the atomic level have the upper hand in being able to predict the behavior, shapes, and properties of materials. In this sense, a new theoretical methodology was developed to run a complete analysis of the morphological transformation network of nanoparticles through a roadmap, in addition to establishing a direct relationship between computational models and real particles, beginning with the surface characteristics. This procedure includes the assessment of the electronic characteristics of nanoparticles as a function of the exposed surface area contribution of each nanoparticle, and it also unravels essential questions regarding the morphological contribution to the properties of this system. For the application of this methodology, the transition-metal molybdate CdMoO4 was chosen as the probe system. A computational routine able to estimate the electronic properties of nanoparticles according to the different nanoparticle morphologies was also performed. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-10T17:36:52Z 2020-12-10T17:36:52Z 2020-07-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1021/acs.cgd.0c00423 Crystal Growth & Design. Washington: Amer Chemical Soc, v. 20, n. 7, p. 4600-4611, 2020. 1528-7483 http://hdl.handle.net/11449/195504 10.1021/acs.cgd.0c00423 WOS:000546699900042 |
url |
http://dx.doi.org/10.1021/acs.cgd.0c00423 http://hdl.handle.net/11449/195504 |
identifier_str_mv |
Crystal Growth & Design. Washington: Amer Chemical Soc, v. 20, n. 7, p. 4600-4611, 2020. 1528-7483 10.1021/acs.cgd.0c00423 WOS:000546699900042 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Crystal Growth & Design |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
4600-4611 |
dc.publisher.none.fl_str_mv |
Amer Chemical Soc |
publisher.none.fl_str_mv |
Amer Chemical Soc |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129431632347136 |