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...

• المؤلف الرئيسي: Sánchez Naranjo, Jennifer Anaís (author)
• التنسيق: bachelorThesis
• اللغة: eng
• منشور في: 2021
• الموضوعات: Teoría de densidad-funcional; Nanoclusters; Estructura electrónica; Dinámica molecular; Efecto del tamaño; Density-functional theory; Tight binding method; Electronic-structure; Molecular dynamics; Size effect
• الوصول للمادة أونلاين: http://repositorio.yachaytech.edu.ec/handle/123456789/443