Computational studies of the interactions between emeraldine and palladium atom

摘要

The structural end electronic properties of emeraldine base (EB) dimers interacting with a single Pd atom is investigated within Hartree-Fock with 6-31g(d,p) basis set for non-metal atoms, and 3-21g for Pd. It was found that Pd-0 might create a stable complex with EB fragments. The influence of the Pd presence on the electronic structure of EB dimers is examined through an analysis of the total density of states and the crystal orbital overlap population (COOP). (c) 2006 Elsevier B.V. All rights reserved.