BAND STRUCTURES OF METAL-FREE PHTHALOCYANINE IN BETA PHASE

被引:22
作者
CHEN, I
机构
[1] Research Laboratories, Xerox Corporation, Rochester
关键词
D O I
10.1063/1.1672501
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 (viDj) and (vivi| v| 1), where V is the group velocity and v i, vj 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.
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页码:3241 / &
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