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Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring

100%

Ślusarski T., Brzostowski B., Tomecka D., Kamieniarz G.

Acta Physica Polonica A

2010

vol. 118

issue 5

967-968

We investigate for the first time the electronic and magnetic properties of the linear models of Cr_8F_8(Piv)_{16} molecular ring using the SIESTA package. In the first step the proper values of the SIESTA parameters and the optimal basis set needed for the convergence of the total energy are established. Next the estimates of the magnetic coupling J confirming the previous density functional theory calculations are presented.

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets

52%

Kamieniarz G., Kozłowski P., Antkowiak M., Sobczak P., Ślusarski T., Tomecka D., Barasiński A., Brzostowski B., Drzewiński A., Bieńko A., Mroziński J.

Acta Physica Polonica A

2012

vol. 121

issue 5-6

992-998

In this paper we review our results of comprehensive study of molecular nanomagnets recently synthesized in the form of the chromium-based molecules and bimetallic copper-containing chains as well as we present some new findings. We focus on effects of anisotropy, geometry and frustration appearing in various thermodynamic properties of the nanoscale magnets which are described by Heisenberg-like spin models and simulated by accurate numerical methods. We show that bond-dependent exchange anisotropy is needed to model magnetic torque in the Cd-doped chromium ring. We argue that only in the limit of infinite rings (n → ∞) frustration can be considered as the opposite to bipartiteness in the odd numbered (3 ≤ n ≤ 9) s = 3/2 quantum spin rings. We analyse the influence of exchange interactions and anisotropy on magnetic susceptibility of bimetallic (S = 3/2, s = 1/2) chains composed of Cu ions linked to different 3d ions by fitting experimental data. We reach the remarkable consistency of the density functional theory estimates of the magnetic couplings in Cr_8 molecule and provide strong support to the spin models exploited in the literature.

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2 Acta Physica Polonica A

1 2012

1 2010

2 Brzostowski B.

2 Kamieniarz G.

2 Tomecka D.

2 Ślusarski T.

1 Antkowiak M.

1 Barasiński A.

1 Bieńko A.

1 Drzewiński A.

1 Kozłowski P.

1 Mroziński J.

1 Sobczak P.

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Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring

Anisotropy, Geometric Structure and Frustration Effects in Molecule-Based Nanomagnets