Morphological Transformation Network of Nanoparticles via DFT Simulations

Autor(es)

Laranjeira, J. A. S. ^[1] ; Fabris, G. S. L. ^{[1, 2]} ; Ferrer, M. M. ^[3] ; Albuquerque, A. R. ^[4] ; Sambrano, J. R. ^[1]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ, Modeling & Mol Simulat Grp, Bauru, SP - Brazil

^[2] Univ Fed Rio Grande do Norte, Dept Mat Engn, Mat Sci & Engn Postgrad Program, BR-59078970 Natal, RN - Brazil

^[3] Univ Fed Pelotas, Grad Program Mat Sci & Engn, Ctr Technol Dev, BR-96010610 Pelotas, RS - Brazil

^[4] Univ Fed Rio Grande do Norte, Chem Inst, BR-59078970 Natal, RN - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Crystal Growth & Design; v. 20, n. 7, p. 4600-4611, JUL 1 2020.
• Citações Web of Science: 0

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. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs