Experimental and Theoretical Study of Sc₂O₃ Nanoparticles Under High Pressure

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Pereira, Andre Luis de Jesus ; Sans, Juan Angel ; Vilaplana, Rosario ; Ray, Sudeshna ; Tadge, Prachi ; Godoy Jr, Armstrong ; Horta, Isabela M. ; da Silva-Sobrinho, Argemiro S. ; Rodriguez-Hernandez, Placida ; Munoz, Alfonso ; Popescu, Catalin ; Manjon, Francisco J.

• Tipo de documento: Artigo Científico
• Fonte: MINERALS; v. 15, n. 1, p. 17-pg., 2025-01-01.

Resumo

This study investigates the high-pressure structural and vibrational properties of nano-Sc2O3 using a combination of X-ray diffraction, Raman spectroscopy, and theoretical calculations. Nano-Sc2O3 maintains its cubic bixbyite structure up to 26.4 GPa, without evidence of phase transitions, contrasting with bulk Sc2O3 , which transitions to a monoclinic phase around 25-28 GPa. Raman spectroscopy reveals a pressure-induced blue shift in the vibrational modes, indicating lattice compression, and the absence of new modes confirms the retention of the cubic symmetry. Theoretical predictions using density functional theory (DFT) closely match the experimental data, validating the computational approach we use to model the pressure-dependent vibrational behavior of nano-Sc2O3 . Comparisons with previous studies seem to show that the nanoscale material exhibits enhanced structural stability compared to its bulk counterpart, likely due to size effects and surface energy contributions. These findings provide new insights into the behavior of nanomaterials under extreme conditions and highlight the potential applications of nano-Sc2O3 in high-pressure environments. (AU)

• Processo FAPESP: 22/02994-2 - Projeto Hidrogênio Verde (ProHVer): centro de estudos de fotoeletrodos visando a geração sustentável de H2 combustível
• Beneficiário: André Luis de Jesus Pereira
• Modalidade de apoio: Auxílio à Pesquisa - Projeto Inicial