A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti ₈C ₁₂ metallocarbohedrynes

Keyphrases

• Magnetic Properties 100%
• Structural Properties 100%
• Electronic Properties 100%
• Vibrational Spectra 100%
• Metal Atoms 100%
• Vibrational Properties 100%
• Vibration Method 100%
• Structural Electronics 100%
• Density Functional Study 100%
• Molecular Dynamics Simulation 50%
• Density Functional Calculations 50%
• Charge Density 50%
• Electronic Density of States 50%
• Carbon Atom 50%
• Cohesive Energy 50%
• Spin-polarized 50%
• All-electron 50%
• Generalized Gradient Approximation 50%
• Local Stability 50%
• Acetylenic 50%
• Structure Stability 50%
• Projector Augmented Wave Method 50%
• Exchange-correlation Functionals 50%
• Covalent Bonding 50%
• High Charge Density 50%
• Carbon Dimer 50%
• Covalent Frameworks 50%
• Ti-C 50%
• Spin-polarized Density Functional Theory 50%
• Harmonic Limits 50%
• Low Energy Isomers 50%
• Partial Electronic Density of States 50%

Chemistry

• Structure 100%
• Density Functional Theory 100%
• Density of State 66%
• Vibrational Spectrum 66%
• Metal Atom 66%
• Charge Density 66%
• Molecular Dynamics 33%
• Carbon Atom 33%
• Cohesive Energy 33%
• Generalized Gradient Approximation 33%