Properties of noncovalent tetraphenylporphine?C60 dyads as studied by different long-range and dispersion-corrected DFT functionals
Por:
AmelinesSarria, O, Basiuk, VA, DuarteAlaniz, V, Rivera, M
Publicada:
1 ene 2015
Resumen:
The noncovalent dyad of tetraphenylporphine and C60 fullerene (H2TPP?C60) and the tetraphenylporphine dimer (H2TPP?H2TPP) were studied by density functional theory (DFT), using functionals that incorporate empirical dispersion correction (DFT-D), functionals that use a long-range correction (LC) scheme, a hybrid functional (B3LYP) and a highly parametrized empirical exchange-correlation functional (M05-2X). The results were compared to X-ray structures and interaction energies reported in previous experimental and theoretical studies. It was found that B3LYP and CAM-B3LYP functionals fail to reproduce the X-ray structures and binding energies of the TPP?C60 system. DFT-D functionals overestimated the p?p energy interactions for both systems, however, the optimized structures agree well with those observed experimentally. The LC-BLYP functional predicts geometries similar to X-ray structures; nevertheless, due to the lack of correction in the dispersion energy, the predicted energies for both model systems are low. On the other hand, the M05-2X functional exhibited the best performance. Both the structures and binding energies calculated with M05-2X are consistent with experimental and theoretical evidence reported by other authors, as well as with our experimental results obtained by means of atomic force microscopy on H2TPP thin films grown on the HOPG/C60 substrate by physical vapor deposition. This journal is © the Owner Societies 2015.
Filiaciones:
AmelinesSarria, O:
Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 04510, DF, Mexico
Basiuk, VA:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico
DuarteAlaniz, V:
Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
Rivera, M:
Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 04510, DF, Mexico
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