Modeling the structure and electronic properties of Ti O2 nanoparticles

Keyphrases

• Nanoparticles 100%
• Electronic Properties 100%
• Structure Properties 100%
• Tight-binding 60%
• Density Functional Tight Binding 40%
• Nanoparticle Size 20%
• Density Functional Theory 20%
• Density Functional Calculations 20%
• Surface Relaxation 20%
• Geometry Optimization 20%
• Electron Localization Function 20%
• Structural Energetics 20%
• Anatase Nanoparticles 20%
• Nonbonding Electrons 20%
• Mulliken Population 20%
• Structural Electronics 20%

Chemistry

• Electronic Property 100%
• Nanoparticle 100%
• Density Functional Theory 33%
• Nanoparticle Size 16%
• Energetics 16%
• Electron Localization 16%
• Surface Relaxation 16%
• Tight-Binding Method 16%
• Titanium Dioxide 16%
• electronics 16%

Material Science

• Electronic Property 100%
• Nanoparticle 100%
• Density 28%