Band Structures of Metal-Free Phthalocyanine in the β Phase
- 15 October 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (8), 3241-3248
- https://doi.org/10.1063/1.1672501
Abstract
The excess electron and hole‐band structures of β‐metal‐free phthalocyanine are calculated with the tight‐binding approximation, using the Hückel molecular orbitals obtained previously by this author. The heteroatomic nature of the molecule is emphasized, and hence a new form of molecular potential, which reflects the nonuniform distribution of the pi electrons in the molecule, replaces the Goeppart–Mayer–Sklar potential used in previous band‐structure calculations of hydrocarbons. The interaction between the two electron bands formed from the two nearly degenerate lowest empty molecular orbitals has also been considered. The resulting band structures are qualitatively similar to those of anthracene, but with more pronounced anisotropy in the bandwidths. The velocity tensors 〈υ i υ j 〉 and 〈υ i υ j / | υ |〉 , where υ is the group velocity and υ i , υ j are its components, associated with a particular band are computed from the band structures for different values of vibronic overlaps. The applicability of the simple band model of charge transport is discussed.Keywords
This publication has 23 references indexed in Scilit:
- On the Optical Absorptions of PhthalocyaninesJournal of the American Chemical Society, 1965
- Band Structure of CircumanthraceneBulletin of the Chemical Society of Japan, 1965
- Accurate Analytical Self-Consistent Field Functions for Atoms. II. Lowest Configurations of the Neutral First Row AtomsPhysical Review B, 1962
- Measurement of the Hall Effect in Metal-Free Phthalocyanine CrystalsPhysical Review Letters, 1962
- Charge Carrier Production and Mobility in Anthracene CrystalsPhysical Review B, 1960
- Electric Conduction in SemiconductorsProceedings of the Physical Society, 1959
- A detailed refinement of the crystal and molecular structure of anthraceneActa Crystallographica, 1956
- The crystal and molecular structure of anthracene. II. Structure investigation by the triple Fourier series methodActa Crystallographica, 1950
- Formulas and Numerical Tables for Overlap IntegralsThe Journal of Chemical Physics, 1949
- Calculations of the Lower Excited Levels of BenzeneThe Journal of Chemical Physics, 1938