A DFT study on the structural and electronic properties of T _d and C ₂ symmetry C ₂₄X ₄ and C ₂₂X ₆ heterofullerenes (X=B, Al, N, and P)

Keyphrases

• Electronic Properties 100%
• Structural Properties 100%
• DFT Study 100%
• Heterofullerene 100%
• DFT Calculations 33%
• N-doping 33%
• Double Bond 33%
• Binding Energy 33%
• Heteroatom 33%
• Nucleus-independent Chemical Shift 33%
• Fullerene Cage 33%
• Functionalized Fullerenes 33%
• Carbon Cage 33%
• Heteroatom Doping 33%
• Aromatic Character 33%
• Vibrational Frequency Analysis 33%

Chemistry

• Density Functional Theory 100%
• Electronic Property 100%
• Heteroatom 100%
• Chemical Shift 50%
• Vibrational Frequency 50%
• Double Bond 50%
• Binding Energy 50%
• Density Functional Theory 50%
• Fullerene 50%