Effect of temperature on the structure of Pd₈ and Pd₇Au₁ clusters: an Ab initio molecular dynamics approach

Keyphrases

• Temperature Effect 100%
• Structural Stability 100%
• Molecular Dynamics Approach 100%
• Ab Initio Molecular Dynamics 100%
• Density Functional Theory 66%
• Doping Effect 66%
• Physical Properties 33%
• Chemical Properties 33%
• Low Energy 33%
• Metal Clusters 33%
• Total Energy 33%
• Octahedron 33%
• Density Functional Calculations 33%
• Molecular Dynamics Simulation 33%
• Finite Temperature 33%
• Molecular Dynamics Study 33%
• Empirical Potentials 33%
• Theory Model 33%
• Energy Configuration 33%
• Structural Motif 33%
• Au Atoms 33%
• PdAu 33%
• Bimetallic Clusters 33%
• Combined Strategy 33%
• Pd Clusters 33%
• Empirical Density 33%
• Atomic Diffusion 33%
• Dimer Diffusion 33%
• Energy Dispersion 33%
• Melting Transition 33%
• Au Dimer 33%
• Role of Temperature 33%
• Average Energy 33%
• Potential Functional Theory 33%
• Thermodynamic State 33%
• Palladium Clusters 33%

Chemistry

• Molecular Dynamics 100%
• stability 100%
• Density Functional Theory 66%
• Doping 66%
• Melting Point 33%
• dimer 33%
• Palladium 33%
• Density Functional Theory 33%
• Molecular Dynamics Study 33%
• Octahedral Crystal 33%
• Structural Motif 33%
• Finite-Temperature 33%
• Atomic Diffusion 33%

Material Science

• Density 100%
• Physical Property 33%
• Catalysis 33%
• Chemical Property 33%
• Metal Cluster 33%
• Palladium 33%
• Structural Motif 33%