Computational studies of the size-effect and temperature on the electronic structure and stability of TiO2 nanoclusters

Computational studies of the size-effect and temperature on the electronic structure and stability of TiO2 nanoclusters

Titanium oxide with three different crystalline phases is an important transition metal oxide due to its photocatalytic, electronic, and even biological properties. However, the performance of the TiO2 nanoclusters strongly depends on their size, shape, organization. Even though theoretical studies...

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Bibliographic Details
Main Author: Sánchez Naranjo, Jennifer Anaís (author)
Format: bachelorThesis
Language:eng
Published: 2021
Subjects:
Teoría de densidad-funcional
Nanoclusters
Estructura electrónica
Dinámica molecular
Efecto del tamaño
Density-functional theory
Tight binding method
Electronic-structure
Molecular dynamics
Size effect
Online Access:http://repositorio.yachaytech.edu.ec/handle/123456789/443
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