Effects of the surface-dependent properties on the morphological modeling of SrMoO4 nanoparticles

• Autor(a) principal: Laranjeira, José A.S. [UNESP]
• Data de Publicação: 2023
• Outros Autores: Azevedo, Sergio A. [UNESP], de Sousa, Alexsandro G., Fabris, Guilherme S.L., Paskocimas, Carlos A., Sambrano, Julio R. [UNESP]
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1016/j.matchemphys.2023.128017; http://hdl.handle.net/11449/247506
• topic: DFT; Nanoparticle; Scheelite; SrMoO4; Surface

The nanoparticle morphology can significantly affect its physical, chemical, and optical properties. In the scheelite group, strontium molybdate (SMO) is an inorganic material widely investigated due to thermal and chemical stability under higher pressure, and their synthesis has been reported via different routes. This work reported a detailed description of the bulk and (001), (100), (101), (103), (111), (112) and (211) surfaces of SMO and a general mapping of morphological transformations, which can be applied to any material that exhibits the scheelite symmetry. The stability order observed for SMO surfaces was: (001) > (112) > (101) > (110) > (111) = (103) > (211) > (100). Surfaces with the same coordination for outermost Sr-centered polyhedra, the higher distortion, the most unstable. In general, it was observed that the most stable surfaces have a higher Egap compared to the unstable. The highest Egap is associated with (101) surface (4.48 eV), while the lowest is with (100) (3.25 eV). Disk-like morphologies are associated with (001) surface stabilization, while (112), (101), (111), (103), and (221) minimizations favor the generation of octahedral morphologies, and finally, (110) and (100) surfaces growth induces rod-like morphologies. The relationship between the morphology and surface-dependent properties can be useful for obtaining multifunctional SMO-related systems and optimizing its application in several areas, such as catalysis, photocatalysis, electronics and optics.