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Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring

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Abstract
A comprehensive study of electronic and magnetic properties of Cr(8)F(8)Piv(16) (HPiv = pivalic acid, trimethyl acetic acid) molecular ring is presented. The total, local and orbital projected density of states are calculated by the first principle density functional theory calculations using the package SIESTA. The original molecule has been approximated by replacing the pivallic groups by H atoms (hydrogen saturation). Electron density, deformation density, electrostatic potential and spin density maps are analyzed and compared with experiment for the first time. Magnetic properties are investigated in detail. Magnetic moments are calculated using two different approaches: the Mulliken one and integration of muffin-tin sphere with a given radius. Different magnetic configurations (ferromagnetic, antiferromagnetic and many more with randomly distributed spins up and down) are considered to extract exchange interaction parameter J and check the stability of its estimate.
Keywords
SIESTA, ORDER, CHEMISTRY, Chromium, Heterometallic Wheels, DFT Calculations, Molecular Magnets

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Citation

Please use this url to cite or link to this publication:

Chicago
Ślusarski, T, B Brzostowski, Daria M. Tomecka, and G Kamieniarz. 2011. “Electronic Structure and Magnetic Properties of a Molecular Octanuclear Chromium-based Ring.” Journal of Nanoscience and Nanotechnology 11 (10): 9080–9087.
APA
Ślusarski, T., Brzostowski, B., Tomecka, D. M., & Kamieniarz, G. (2011). Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 11(10), 9080–9087. Presented at the 3rd International conference on Nanostructures Self-Assembly (NANOSEA).
Vancouver
1.
Ślusarski T, Brzostowski B, Tomecka DM, Kamieniarz G. Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY. 2011;11(10):9080–7.
MLA
Ślusarski, T, B Brzostowski, Daria M. Tomecka, et al. “Electronic Structure and Magnetic Properties of a Molecular Octanuclear Chromium-based Ring.” JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 11.10 (2011): 9080–9087. Print.
@article{1996304,
  abstract     = {A comprehensive study of electronic and magnetic properties of Cr(8)F(8)Piv(16) (HPiv = pivalic acid, trimethyl acetic acid) molecular ring is presented. The total, local and orbital projected density of states are calculated by the first principle density functional theory calculations using the package SIESTA. The original molecule has been approximated by replacing the pivallic groups by H atoms (hydrogen saturation). Electron density, deformation density, electrostatic potential and spin density maps are analyzed and compared with experiment for the first time. Magnetic properties are investigated in detail. Magnetic moments are calculated using two different approaches: the Mulliken one and integration of muffin-tin sphere with a given radius. Different magnetic configurations (ferromagnetic, antiferromagnetic and many more with randomly distributed spins up and down) are considered to extract exchange interaction parameter J and check the stability of its estimate.},
  author       = {\'{S}lusarski, T and Brzostowski, B and Tomecka, Daria M. and Kamieniarz, G},
  issn         = {1533-4880},
  journal      = {JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY},
  keyword      = {SIESTA,ORDER,CHEMISTRY,Chromium,Heterometallic Wheels,DFT Calculations,Molecular Magnets},
  language     = {eng},
  location     = {Cassis, France},
  number       = {10},
  pages        = {9080--9087},
  title        = {Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring},
  url          = {http://dx.doi.org/10.1166/jnn.2011.4300},
  volume       = {11},
  year         = {2011},
}

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