Morphological Transformation Network of Nanoparticles via DFT Simulations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniv Fed Rio Grande do Norte-
Autor(es): dc.contributorUniv Fed Pelotas-
Autor(es): dc.creatorLaranjeira, J. A. S. [UNESP]-
Autor(es): dc.creatorFabris, G. S. L. [UNESP]-
Autor(es): dc.creatorFerrer, M. M.-
Autor(es): dc.creatorAlbuquerque, A. R.-
Autor(es): dc.creatorSambrano, J. R. [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:06:00Z-
Data de disponibilização: dc.date.available2022-02-22T00:06:00Z-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2020-07-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.cgd.0c00423-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/195504-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/195504-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionSao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil-
Descrição: dc.descriptionUniv Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN, Brazil-
Descrição: dc.descriptionUniv Fed Pelotas, Grad Program Mat Sci & Engn, Ctr Technol Dev, BR-96010610 Pelotas, RS, Brazil-
Descrição: dc.descriptionUniv Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN, Brazil-
Descrição: dc.descriptionSao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP, Brazil-
Descrição: dc.descriptionCNPq: 432242/2018-0-
Descrição: dc.descriptionCNPq: 420062/2016-5-
Descrição: dc.descriptionFAPESP: 2019/08928-9-
Descrição: dc.descriptionFAPESP: 2013/07296-2-
Descrição: dc.descriptionCAPES: 001-
Formato: dc.format4600-4611-
Idioma: dc.languageen-
Publicador: dc.publisherAmer Chemical Soc-
Relação: dc.relationCrystal Growth & Design-
???dc.source???: dc.sourceWeb of Science-
Título: dc.titleMorphological Transformation Network of Nanoparticles via DFT Simulations-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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