Quantitative evaluation of the surface stability and morphological changes of Cu2O particles

Autor(es)

Ferrer, Mateus M. ^[1] ; Fabris, Guilherme S. L. ^[2] ; de Faria, V, Bruno ; Martins, Joao B. L. ^[3] ; Moreira, Mario L. ^[1] ; Sambrano, Julio R. ^[4]

Afiliação do(s) autor(es)

^[1] Univ Fed Pelotas, UFPel, Dept Phys, BR-96160000 Pelotas, RS - Brazil

^[2] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil

^[3] Univ Brasilia, Computat Chem Lab, BR-70904970 Brasilia, DF - Brazil

^[4] de Faria, Bruno, V, Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: HELIYON; v. 5, n. 10 OCT 2019.
• Citações Web of Science: 0

Resumo

Cu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of morphological changes. Therefore, systematic morphology diagrams and change paths according to the energy modulation in relation to the surfaces stabilizations were elaborated. The applicability of this strategy was exemplified by comparing the obtained results with experimental available data from the literature. The morphology diagrams with the quantitative energetic point of view can be used as a guide to support experimental works in order to understand the relation between surface interactions and crystal growth. (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: 16/07476-9 - Nanotubos porosos de carbono e de semicondutores inorgânicos: uma abordagem computacional
• 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