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Abstract
We present the electronic and magnetic properties of the antiferromagnetic Cr8 molecular ring (i.e. [Cr8F8Piv16], where HPiv - pivalic acid, trimethyl acetic acid) found by means of density functional theory (DFT) simulation techniques. The all-electron linearized augmented plane wave method (LAPW) implemented in the Wien2k package [1] is exploited. It is also used to calculate the electronic structure, to estimate the exchange coupling parameter and to analyse magnetic anisotropy of an infinite chain model systems corresponding to the Cr8 ring. We demonstrate that the chain models mimic with good approximation the electronic and magnetic properties of the original Cr8 molecule [2]. They reduce substantially computational complexity and speed up extensive investigations of molecules belonging to the Cr-based molecular rings family. References: [1] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (see www.wien2k.at for details). [2] V. Bellini, A. Olivieri and F. Manghi, Phys. Rev. B 73, 184431 (2006).

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MLA
Kamieniarz, G., et al. “A Chain Model Approach to the Chromium-Based Molecular Rings.” International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts, 2008, pp. 7–7.
APA
Kamieniarz, G., Tomecka, D. M., Bellini, V., Troiani, F., Manghi, F., & Affronte, M. (2008). A chain model approach to the chromium-based molecular rings. International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts, 7–7.
Chicago author-date
Kamieniarz, G, Daria M. Tomecka, V Bellini, F Troiani, F Manghi, and M Affronte. 2008. “A Chain Model Approach to the Chromium-Based Molecular Rings.” In International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts, 7–7.
Chicago author-date (all authors)
Kamieniarz, G, Daria M. Tomecka, V Bellini, F Troiani, F Manghi, and M Affronte. 2008. “A Chain Model Approach to the Chromium-Based Molecular Rings.” In International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts, 7–7.
Vancouver
1.
Kamieniarz G, Tomecka DM, Bellini V, Troiani F, Manghi F, Affronte M. A chain model approach to the chromium-based molecular rings. In: International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts. 2008. p. 7–7.
IEEE
[1]
G. Kamieniarz, D. M. Tomecka, V. Bellini, F. Troiani, F. Manghi, and M. Affronte, “A chain model approach to the chromium-based molecular rings,” in International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts, Toulouse, France, 2008, pp. 7–7.
@inproceedings{3051523,
  abstract     = {{We present the electronic and magnetic properties of  the antiferromagnetic Cr8 molecular ring (i.e. [Cr8F8Piv16], where  HPiv - pivalic acid, trimethyl acetic acid) found by means of density functional theory (DFT) simulation techniques. The all-electron linearized augmented plane wave method (LAPW) implemented in the Wien2k package [1] is exploited. It is also used to calculate the electronic structure, to estimate the exchange coupling parameter and to analyse magnetic anisotropy of an infinite chain model systems corresponding to the Cr8 ring. We demonstrate that the chain models mimic with good approximation the electronic and magnetic properties of the original Cr8 molecule [2]. They reduce substantially computational complexity and speed up extensive investigations of molecules belonging to the Cr-based molecular rings family. References: [1] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (see www.wien2k.at  for details). [2] V. Bellini, A. Olivieri and F. Manghi, Phys. Rev. B 73, 184431 (2006).}},
  author       = {{Kamieniarz, G and Tomecka, Daria M. and Bellini, V and Troiani, F and Manghi, F and Affronte, M}},
  booktitle    = {{International Symposium on Molecular Materials : Chemistry, Solid State Physics,Theory, Nanotechnology : From Molecule to Molecular Device, Abstracts}},
  language     = {{eng}},
  location     = {{Toulouse, France}},
  pages        = {{7--7}},
  title        = {{A chain model approach to the chromium-based molecular rings}},
  url          = {{http://www.lcc-toulouse.fr/molmat2008/index.html}},
  year         = {{2008}},
}