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