Surface Structure of (101̄0) and (112̄0) Surfaces of ZnO with Density Functional Theory and Atomistic Simulation

Engineering & Materials Science

• Density functional theory 100%
• Surface structure 80%
• Hydrogen bonds 20%
• Water 20%
• Molecules 14%
• Chemical potential 11%
• Stoichiometry 9%
• Monolayers 9%
• Discrete Fourier transforms 8%
• Adsorption 7%
• Oxygen 6%
• Hydrogen 5%

Chemistry

• Atomistic Simulation 86%
• Surface Structure 65%
• Density Functional Theory 41%
• Surface 21%
• Chemical Potential 8%
• Hydrogen 7%
• Reaction Stoichiometry 6%
• Monolayer 5%
• Dissociation 5%
• Molecule 5%
• Purity 3%
• Adsorption 3%
• Dioxygen 3%

Physics & Astronomy

• density functional theory 51%
• simulation 25%
• water 21%
• hydrogen 13%
• molecules 7%
• stoichiometry 7%
• proximity 7%
• dissociation 6%
• adsorption 5%
• oxygen 4%