Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage

Keyphrases

• Highly Doped 100%
• Small Fullerene 100%
• Heterofullerene 100%
• Fullerene Cage 100%
• SiGe 50%
• Hydrogen Storage 25%
• Charge Transfer 25%
• Structural Stability 25%
• Electronic Properties 25%
• Structural Electronics 25%
• Stability Properties 25%
• C-Si 25%
• High Charge 25%
• Fullerene 25%
• Ge Doping 25%
• B3LYP 25%
• G-levels 25%
• Binding Energy 25%
• Vibrational Frequencies 25%
• Electronic Excitation 25%
• Al Doping 25%
• Si Doping 25%
• HOMO-LUMO Gap 25%
• C-C Double Bond 25%
• C-X Bond 25%
• Frequency Calculation 25%
• Ga Doping 25%

Chemistry

• Fullerene 100%
• Structure 50%
• Hydrogen 50%
• Electronic Property 50%
• DFT-B3LYP Calculation 50%
• Møller-Plesset Perturbation Theory 50%
• Binding Energy 50%
• Double Bond 50%
• Vibrational Frequency 50%
• Electronic Excitation 50%
• HOMO/LUMO Gap 50%