Avaliação Da Estrutura Eletrônica Da Fase Monoclinica Do Óxido De Nióbio Com Base No Uso De Diferentes Funcionais De Densidade

Abstract

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

Influence of γ-Irradiation on the Electronic Structure and the Chemical and Mechanical Properties of Poly(hydroxybutyrate-valerate)/Poly(caprolactone) Blends: Insights from Experimental Data and Computational Approaches

“…All of the DFT and TDDFT calculations were performed using the standard B3LYP/6-31+G(d,p) level as implemented in the Gaussian 09 package [75]. It is widely recognized that the B3LYP level can introduce errors of up to 5 kcal/mol in thermochemical energy calculations [76][77][78][79]. Full geometry optimizations and their frequencies confirmed that all models correspond to a minimum of the potential energy surface (PES).…”