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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
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]
Total Authors: 6
Affiliation:
[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
Total Affiliations: 4
Document type: Journal article
Source: HELIYON; v. 5, n. 10 OCT 2019.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
Grantee:Julio Ricardo Sambrano
Support Opportunities: Regular Research Grants
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support Opportunities: Regular Research Grants
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC