Macrocycle-macrocycle interactions within one-dimensional
Cu phthalocyanine chains

Guo L, Ellis DE, Mundim KC, Hoffman BM

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
3: (3) 196-209 MAR 1999

Cited References: 45            Times Cited:   0

Abstract:
    Interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the Linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment. Copyright (C) 1999 John Wiley & Sons, Ltd.

Author Keywords:
molecular dynamics, density functional, quasi-one dimensional, magnetic coupling, conductivity

KeyWords Plus:
CHARGE-TRANSPORT-PROPERTIES, DENSITY-FUNCTIONAL CALCULATIONS, HARTREE-FOCK-SLATER, MOLECULAR-METALS, OPTICAL-PROPERTIES, (PHTHALOCYANINATO)COBALT IODIDE, NICKEL PHTHALOCYANINE, ELECTRONIC-STRUCTURE, OPTIMIZATION, CONDUCTIVITY

Addresses:
Ellis DE, Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA.
Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA.
Northwestern Univ, Mat Res Ctr, Evanston, IL 60208 USA.
Northwestern Univ, Dept Chem, Evanston, IL USA.
Univ Fed Bahia, Dept Fis, Salvador, BA, Brazil.

Publisher: JOHN WILEY & SONS LTD, W SUSSEX
IDS Number:  209DM
ISSN:  1088-4246