English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials?

Ivanova, A., Baumgarten, M., Karabunarliev, S., & Tyutyulkov, N. (2002). Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials? Physical Chemistry Chemical Physics, 4(19), 4795-4801. doi:10.1039/B204763B.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000F-66CC-E Version Permalink: http://hdl.handle.net/21.11116/0000-0005-C2F2-E
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Ivanova, A.1, Author              
Baumgarten, Martin1, Author              
Karabunarliev, S.1, Author              
Tyutyulkov, N.1, Author              
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

Content

show
hide
Free keywords: -
 Abstract: Models of mixed crystal stacks composed of alternating ion- radicals and neutral molecules have been studied computationally in order to gain more insight into the effective magnetic exchange interaction. The B3LYP/6311G level has been used for DFT calculations and compared to AM1-CI results for sandwich-type monoradical dimers and biradical trimers. The isolated cation-radicals have also been characterised with respect to spin-density distribution. Effective ferromagnetic exchange through the spin-polarized spacer requires strong charge localisation on the radical units. If the parent neutral molecules of the ion-radical and the spacer have close values of the ionisation potential, the frontier molecular orbitals (MOs) of charged and neutral molecules mix. This mixing causes delocalisation of the unpaired electrons over the spacer, thus stabilising the singlet.

Details

show
hide
Language(s): eng - English
 Dates: 2002
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28601
ISI: 000178139300026
Other: P-02-101
DOI: 10.1039/B204763B
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
  Alternative Title : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 4 (19) Sequence Number: - Start / End Page: 4795 - 4801 Identifier: ISSN: 1463-9076