English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism

Fumanal, M., Jornet-Somoza, J., Vela, S., Novoa, J. J., Ribas-Arino, J., & Deumal, M. (2021). Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism. Journal of Materials Chemistry C, 33, 10647-10660. doi:10.1039/D1TC01083B.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files
hide Files
:
d1tc01083b.pdf (Publisher version), 6MB
Name:
d1tc01083b.pdf
Description:
Open Access
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
This journal is © The Royal Society of Chemistry 2021

Locators

show
hide
Locator:
https://dx.doi.org/10.1039/D1TC01083B (Publisher version)
Description:
-

Creators

show
hide
 Creators:
Fumanal, M.1, Author
Jornet-Somoza, J.1, 2, 3, Author              
Vela, S.1, Author
Novoa, J. J.1, Author
Ribas-Arino, J.1, Author
Deumal, M.1, Author
Affiliations:
1Dept Ciència de Materials i Química Física and IQTCUB, Facultat de Química, Universitat de Barcelona, ou_persistent22              
2IZO-SGI SGiker, Euskal Herriko Unibertsitatea (UPV/EHU), Joxe Mari Korta Center, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

Content

show
hide
Free keywords: -
 Abstract: Molecule-based magnetism is a solid-state property that results from the microscopic interaction between magnetic centres or radicals. The observed magnetic response is due to unpaired electrons whose coupling leads to a particular magnetic topology. Therefore, to understand the magnetic response of a given molecule-based magnet and reproduce the available experimental magnetic properties by means of statistical mechanics, one has to be able to determine the value of the JAB magnetic exchange coupling between radicals. The calculation of JAB is thus a key point for modelling molecule-based magnetism. In this Perspectives article, we will build upon our experience in modelling molecular magnetism to point out some pitfalls on evaluating JAB couplings. Special attention must be paid to the cluster models used to evaluate JAB, which should account for cooperative effects among JAB interactions and also consider the environment (counterions, hydrogen bonding) of the two radicals whose interaction has to be evaluated. It will be also necessary to assess whether a DFT-based or a wavefunction-based method is best to study a given radical. Finally, in addition to model and method, the JAB couplings have to be able to adapt to changes in the magnetic topology due to thermal fluctuations. Therefore, it is most important to appraise in which systems molecular dynamics simulations would be required. Given the large number of issues one must tackle when choosing the correct model and method to evaluate JAB interactions for modelling magnetic properties in molecule-based materials, the “human factor” is a must to cross-examine and challenge computations before trusting any result.

Details

show
hide
Language(s): eng - English
 Dates: 2021-03-082021-06-172021-07-052021-09-07
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/D1TC01083B
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Materials Chemistry C
  Other : Journal of Materials Chemistry C: Materials for Optical and Electronic Devices
  Abbreviation : J. Mater. Chem. C
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 33 Sequence Number: - Start / End Page: 10647 - 10660 Identifier: ISSN: 2050-7526
CoNE: https://pure.mpg.de/cone/journals/resource/2050-7526