Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

E. Orti; R. Crespo; M. C. Piqueras; J. L. Bredas

doi:10.1016/0379-6779(91)91444-F

Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

E. Orti^*, R. Crespo, M. C. Piqueras, J. L. Bredas

^*Corresponding author for this work

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

17 Scopus citations

Abstract

The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacing structures "eclipsed but slipped" and "face-to-face but staggered" are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.

Original language	English (US)
Pages (from-to)	2647-2652
Number of pages	6
Journal	Synthetic Metals
Volume	42
Issue number	3
DOIs	https://doi.org/10.1016/0379-6779(91)91444-F
State	Published - May 29 1991
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

Access to Document

10.1016/0379-6779(91)91444-F

Cite this

@article{e8e4bdc93dce44708db78acc0d77f376,

title = "Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles",

abstract = "The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacing structures {"}eclipsed but slipped{"} and {"}face-to-face but staggered{"} are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.",

author = "E. Orti and R. Crespo and Piqueras, {M. C.} and Bredas, {J. L.}",

year = "1991",

month = may,

day = "29",

doi = "10.1016/0379-6779(91)91444-F",

language = "English (US)",

volume = "42",

pages = "2647--2652",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier B.V.",

number = "3",

}

TY - JOUR

T1 - Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

AU - Orti, E.

AU - Crespo, R.

AU - Piqueras, M. C.

AU - Bredas, J. L.

PY - 1991/5/29

Y1 - 1991/5/29

N2 - The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacing structures "eclipsed but slipped" and "face-to-face but staggered" are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.

AB - The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacing structures "eclipsed but slipped" and "face-to-face but staggered" are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.

UR - http://www.scopus.com/inward/record.url?scp=0026156220&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(91)91444-F

DO - 10.1016/0379-6779(91)91444-F

M3 - Article

AN - SCOPUS:0026156220

SN - 0379-6779

VL - 42

SP - 2647

EP - 2652

JO - Synthetic Metals

JF - Synthetic Metals

IS - 3

ER -

Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this