Electronic structure and optical properties of charge-transfer fullerene-porphyrin complexes: ab initio calculations

摘要

Properties of new fullerene derivatives C-60-TPP, C-60-MgTPP and C-60-ZnTPP are examined from first principles. Calculations of optimized geometry, electronic structure (both one-electron and excitation energies spectra) and vibrational properties for meso-tetraphenylporphyrin TPP, MgTPP, ZnTPP and C-60-TPP, C-60-MgTPP, C-60-ZnTPP complexes are carried out employing the density functional theory (DFT) method with B3LYP hybrid functional. Comparison with experimental optical and tunneling spectroscopy data is performed.