Ab initio study of graphite diamondlike transitions in BN

Keyphrases

• Total Energy 100%
• Graphite 100%
• Activation Energy Barrier 100%
• Ab Initio Study 100%
• Condensed Phase 50%
• First-principles 50%
• Diamond 50%
• Electronic Structure 50%
• Charge Density 50%
• Energy Contribution 50%
• Stacking Sequence 50%
• Local Density Approximation 50%
• Pseudopotential Method 50%
• Motion Energy 50%
• Wurtzite Phase 50%
• Zinc Blende 50%
• Rhombohedral 50%
• Transition Pathways 50%
• Chair Conformation 50%
• Zero-point Motion 50%
• Hexagonal Ring 50%
• Interlayer Distance 50%
• Structural Energy 50%
• Graphitic Phase 50%
• Layered Phase 50%
• Building Collapse 50%
• Structural Path 50%

Engineering

• Energy Engineering 100%
• Energy Barrier 66%
• Activation Energy 66%
• Diamond 33%
• Final Stage 33%
• Local Density Approximation 33%
• Charge Density 33%
• Strong Bonding 33%
• Interlayer Distance 33%
• Structural Energy 33%
• Electronic State 33%
• Energy Levels 33%

Chemistry

• Energy Barrier 100%
• Reaction Activation Energy 100%
• First Principle 50%
• Electronic State 50%
• Condensed Phase 50%
• Charge Density 50%
• Local-Density Approximation 50%
• Pseudopotential 50%