MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Bipyridinium Molecular Switch: Ab-initio Electronic Structure Calculation
Chiranjib MajumderHiroshi MizusekiYoshiyuki Kawazoe
Author information
JOURNALS FREE ACCESS

2001 Volume 42 Issue 11 Pages 2276-2278

Details
Abstract

Density functional study has been carried out using B3PW91/6-311G(d,p) method for bi-pyridinium molecule connected with poly-methylene chains (upto n=9), reported experimentally to behave like molecular switch. Fully optimized geometries, electronic structures, HOMO-LUMO gaps, Muliken point charge distribution and orbital orientation have been analyzed to understand the electronic behavior in this molecule. The electronic transport across the molecule has been explained assuming that the incoming electron passes through the lowest unoccupied molecular orbitals. The conduction barrier is determined from the energy levels of HOMO and LUMO energy states. From the results it is predicted that a bias voltage of 1.66 V is required to transfer one electron from metal electrode to the LUMO energy state, quite good in agreement with the experimentally reported results.

Information related to the author
© 2001 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top