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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Participants in the publication
Nuno A.G. Bandeira (Author)
BioISI
Zahra Tabookht (Author)
Coen de Graaf (Author)
Xavier López (Author)

Summary
Extended metal atom chains (EMACs) are molecular linear arrangements of metal atoms featuring magnetic properties. By means of the density functional theory (DFT), we have studied the magnetic coupling constants for [Cu3(dpa)4Cl2]+, Ni3(dpa)4Cl2 and Ni5(tpda)4Cl2 to understand which is the origin of the previously reported theoretical underestimation of J for nickel complexes. We have decomposed J = Jσ + Jδ, finding that the former contribution is underestimated and the latter part is overestimated at the DFT/B3LYP level of computation. Varying the amount of Hartree-Fock exchange, we show that the B3LYP functional fails to describe the σ interaction properly, whereas the δ coupling is exaggerated.

Date of Publication
2012-02

Where published
Comptes Rendus Chimie

Publication Identifiers
ISSN - 1631-0748

Publisher
Elsevier BV

Volume
15
Number
2-3

Number of pages
6
Starting page
163
Last page
169

Document Identifiers
DOI - https://doi.org/10.1016/j.crci.2011.10.002
URL - http://dx.doi.org/10.1016/j.crci.2011.10.002

Rankings
Web Of Science Q2 (2020) - 3.117 - CHEMISTRY, MULTIDISCIPLINARY - SCIE
SCIMAGO Q2 (2020) - 0.653 - Chemistry (miscellaneous)


Export

APA
Nuno A.G. Bandeira, Zahra Tabookht, Coen de Graaf, Xavier López, (2012). Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J. Comptes Rendus Chimie, 15, 163-169. ISSN 1631-0748. eISSN . http://dx.doi.org/10.1016/j.crci.2011.10.002

IEEE
Nuno A.G. Bandeira, Zahra Tabookht, Coen de Graaf, Xavier López, "Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J" in Comptes Rendus Chimie, vol. 15, pp. 163-169, 2012. 10.1016/j.crci.2011.10.002

BIBTEX
@article{48889, author = {Nuno A.G. Bandeira and Zahra Tabookht and Coen de Graaf and Xavier López}, title = {Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J}, journal = {Comptes Rendus Chimie}, year = 2012, pages = {163-169}, volume = 15 }