The Utilization of Classical Spin Monte Carlo Methods to Simulate the Magnetic Behavior of Extended Three-Dimensional Cubic Networks Incorporating M(II) Ions with an S = 5/2 Ground State Spin

Boullant, Elise; Cano, Joan; Journaux, Yves; Decurtins, Silvio; Gross, Mathias; Pilkington, Melanie (2001). The Utilization of Classical Spin Monte Carlo Methods to Simulate the Magnetic Behavior of Extended Three-Dimensional Cubic Networks Incorporating M(II) Ions with an S = 5/2 Ground State Spin. Inorganic chemistry, 40(16), pp. 3900-3904. American Chemical Society 10.1021/ic001348y

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The numerical simulations of the magnetic properties of extended three-dimensional networks containing M(II) ions with an S = 5/2 ground-state spin have been carried out within the framework of the isotropic Heisenberg model. Analytical expressions fitting the numerical simulations for the primitive cubic, diamond, together with (10−3) cubic networks have all been derived. With these empirical formulas in hands, we can now extract the interaction between the magnetic ions from the experimental data for these networks. In the case of the primitive cubic network, these expressions are directly compared with those from the high-temperature expansions of the partition function. A fit of the experimental data for three complexes, namely [(N(CH3)4][Mn(N3)] 1, [Mn(CN4)]n 2, and [FeII(bipy)3][MnII2(ox)3] 3, has been carried out. The best fits were those obtained using the following parameters, J = −3.5 cm-1, g = 2.01 (1); J = −8.3 cm-1, g = 1.95 (2); and J = −2.0 cm-1, g = 1.95 (3).

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Decurtins, Silvio

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0020-1669

Publisher:

American Chemical Society

Language:

English

Submitter:

Silvio Decurtins

Date Deposited:

20 May 2015 11:09

Last Modified:

22 May 2015 04:44

Publisher DOI:

10.1021/ic001348y

BORIS DOI:

10.7892/boris.68545

URI:

https://boris.unibe.ch/id/eprint/68545

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