A model calculation for the isomerization and decomposition of chemisorbed HCN on the Si(100)-2×1 surface

Keyphrases

• Si(111) 100%
• Isomerization 100%
• Model Calculation 100%
• Chemisorbed 100%
• Adsorption 33%
• Activation Energy 33%
• Gas Phase 33%
• Vibrational Frequencies 33%
• Cluster Model 33%
• Ab Initio Molecular Orbital 33%
• Adsorbate 33%
• Density Functional Calculations 33%
• N Atoms 33%
• H-migration 33%
• Hybrid Density Functional Theory 33%
• Surface Stabilization 33%
• Molecular Hybrids 33%

Chemistry

• Isomerization 100%
• Vibrational Frequency 33%
• Reaction Activation Energy 33%
• Molecular Orbital 33%
• Cluster Model 33%
• Density Functional Theory 33%

Material Science

• Surface (Surface Science) 100%
• Density 20%
• Activation Energy 20%
• Adsorbate 20%