Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal

E. Orti; J. L. Brédas

doi:10.1016/0379-6779(89)90888-6

Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal

E. Orti^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We present a valence effective Hamiltonian (VEH) investigation of the electronic properties of phthalocyanine-based compounds. Band structure calculations for undoped (α and β) and doped crystals of metal-free phthalocyanine are reported and the results discussed on the basis of the electronic structure obtained for the isolated molecule. The convoluted density of states calculated for β-H₂Pc is correlated with experimental UPS and XPS spectra and an excellent agreement is found between theory and experiment. Model calculations on highly intrinsically conducting PcCoCN crystals are also presented and the results compared with those obtained for β-H₂Pc crystals.

Original language	English (US)
Pages (from-to)	115-122
Number of pages	8
Journal	Synthetic Metals
Volume	29
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(89)90888-6
State	Published - Mar 21 1989
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/0379-6779(89)90888-6

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title = "Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal",

abstract = "We present a valence effective Hamiltonian (VEH) investigation of the electronic properties of phthalocyanine-based compounds. Band structure calculations for undoped (α and β) and doped crystals of metal-free phthalocyanine are reported and the results discussed on the basis of the electronic structure obtained for the isolated molecule. The convoluted density of states calculated for β-H2Pc is correlated with experimental UPS and XPS spectra and an excellent agreement is found between theory and experiment. Model calculations on highly intrinsically conducting PcCoCN crystals are also presented and the results compared with those obtained for β-H2Pc crystals.",

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T1 - Theoretical approach to the electronic structure of phthalocyanine

T2 - From the molecule to the crystal

AU - Orti, E.

AU - Brédas, J. L.

PY - 1989/3/21

Y1 - 1989/3/21

N2 - We present a valence effective Hamiltonian (VEH) investigation of the electronic properties of phthalocyanine-based compounds. Band structure calculations for undoped (α and β) and doped crystals of metal-free phthalocyanine are reported and the results discussed on the basis of the electronic structure obtained for the isolated molecule. The convoluted density of states calculated for β-H2Pc is correlated with experimental UPS and XPS spectra and an excellent agreement is found between theory and experiment. Model calculations on highly intrinsically conducting PcCoCN crystals are also presented and the results compared with those obtained for β-H2Pc crystals.

AB - We present a valence effective Hamiltonian (VEH) investigation of the electronic properties of phthalocyanine-based compounds. Band structure calculations for undoped (α and β) and doped crystals of metal-free phthalocyanine are reported and the results discussed on the basis of the electronic structure obtained for the isolated molecule. The convoluted density of states calculated for β-H2Pc is correlated with experimental UPS and XPS spectra and an excellent agreement is found between theory and experiment. Model calculations on highly intrinsically conducting PcCoCN crystals are also presented and the results compared with those obtained for β-H2Pc crystals.

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U2 - 10.1016/0379-6779(89)90888-6

DO - 10.1016/0379-6779(89)90888-6

M3 - Article

AN - SCOPUS:0024629231

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VL - 29

SP - 115

EP - 122

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2-3

ER -

Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal

Abstract

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