Title of article
Computational studies of the interactions between emeraldine and palladium atom
Author/Authors
Bia?ek، نويسنده , , Beata، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2006
Pages
5
From page
1679
To page
1683
Abstract
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 Pd0 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).
Keywords
Polyaniline , PALLADIUM , Ab initio quantum chemical methods and calculations , Hartree–Fock (HF) calculations
Journal title
Surface Science
Serial Year
2006
Journal title
Surface Science
Record number
1698125
Link To Document