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Special Issue "Electronic Structure Calculations Applied to Magnetic Phenomena"

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 31 July 2018

Special Issue Editor

Guest Editor
Dr. Jordi Cirera

Departament de Química Inorgànica i Orgànica, Secció de Química Inorgànica. Avinguda Diagonal 647, 2 planta, 08028, Barcelona.
Website1 | Website2 | E-Mail
Interests: Electronic Structure; Density Functional Theory; Transition Metal Chemistry; Stereochemistry; Magnetic Properties; Spin-Crossover; Metal-Organic Frameworks; Exchange coupling phenomena

Special Issue Information

Dear Colleagues,

The use of transition metal complexes with magnetic properties in the design of nanoscale based devices remains one of the most active research fields in Inorganic Chemistry, both from the experimental and theoretical points of view. As a matter of fact, the use of electronic structure based calculations to gain further insight into the origin of these properties has been crucial in the rational design of new molecules with tailored properties. Using computational tools, it is possible to underline the electronic structure origin of key parameters in magnetic systems such as anisotropy terms, exchange coupling constants or transition temperatures in Spin-Crossover systems. This type of calculations are crucial to understand both the origin and trends of such properties in these systems.

This Special Issue of Molecules, "Electronic Structure Calculations Applied to Magnetic Phenomena", highlights both recent developments and applications of electronic structure methods in the fields of Single Molecule Magnets (SMMs) and Single Ion Magnets (SIMs), Spin-Crossover systems and magnetically ordered systems among others.

Dr. Jordi Cirera
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • Electronic Structure Calculations

  • Electronic Structure

  • Magnetic Phenomena

  • Spin-Crossover

  • Exchange Coupling Constants

  • Magnetostructural Correlations

  • Single Molecule Magnets

  • Single Ion Magnets

  • Anisotropy

  • Magnetic Order

  • Spin Density

Published Papers (1 paper)

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Open AccessArticle Magnetic Properties of Metal–Organic Coordination Networks Based on 3d Transition Metal Atoms
Molecules 2018, 23(4), 964; https://doi.org/10.3390/molecules23040964
Received: 21 February 2018 / Revised: 11 April 2018 / Accepted: 16 April 2018 / Published: 20 April 2018
PDF Full-text (1783 KB) | HTML Full-text | XML Full-text | Supplementary Files
The magnetic anisotropy and exchange coupling between spins localized at the positions of 3d transition metal atoms forming two-dimensional metal–organic coordination networks (MOCNs) grown on a Au(111) metal surface are studied. In particular, we consider MOCNs made of Ni or Mn metal centers
[...] Read more.
The magnetic anisotropy and exchange coupling between spins localized at the positions of 3d transition metal atoms forming two-dimensional metal–organic coordination networks (MOCNs) grown on a Au(111) metal surface are studied. In particular, we consider MOCNs made of Ni or Mn metal centers linked by 7,7,8,8-tetracyanoquinodimethane (TCNQ) organic ligands, which form rectangular networks with 1:1 stoichiometry. Based on the analysis of X-ray magnetic circular dichroism (XMCD) data taken at T = 2.5 K, we find that Ni atoms in the Ni–TCNQ MOCNs are coupled ferromagnetically and do not show any significant magnetic anisotropy, while Mn atoms in the Mn–TCNQ MOCNs are coupled antiferromagnetically and do show a weak magnetic anisotropy with in-plane magnetization. We explain these observations using both a model Hamiltonian based on mean-field Weiss theory and density functional theory calculations that include spin–orbit coupling. Our main conclusion is that the antiferromagnetic coupling between Mn spins and the in-plane magnetization of the Mn spins can be explained by neglecting effects due to the presence of the Au(111) surface, while for Ni–TCNQ the metal surface plays a role in determining the absence of magnetic anisotropy in the system. Full article
(This article belongs to the Special Issue Electronic Structure Calculations Applied to Magnetic Phenomena)

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