Theoretical study of highly doped heterofullerenes evolved from the D _6h symmetry C₃₆ cage

Keyphrases

• Highly Doped 100%
• Heterofullerene 100%
• HOMO-LUMO Gap 40%
• Hydrogen Storage 20%
• Charge Transfer 20%
• Structural Stability 20%
• Electronic Properties 20%
• Structural Electronics 20%
• Stability Properties 20%
• P-type Doping 20%
• C-Si 20%
• High Charge 20%
• Fullerene 20%
• N-doping 20%
• B3LYP 20%
• G-levels 20%
• Binding Energy 20%
• Vibrational Frequencies 20%
• Electronic Excitation 20%
• Al Doping 20%
• Triplet State 20%
• Si-N 20%
• Singlet State 20%
• Frequency Calculation 20%

Chemistry

• HOMO/LUMO Gap 100%
• Structure 50%
• Hydrogen 50%
• Electronic Property 50%
• DFT-B3LYP Calculation 50%
• Fullerene 50%
• Binding Energy 50%
• Vibrational Frequency 50%
• Electronic Excitation 50%
• Triplet State 50%
• Singlet State 50%