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

T Ślusarski, B Brzostowski, Daria M. Tomecka UGent and G Kamieniarz (2011) JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY. 11(10). p.9080-9087
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.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (proceedingsPaper)
publication status
published
subject
keyword
SIESTA, ORDER, CHEMISTRY, Chromium, Heterometallic Wheels, DFT Calculations, Molecular Magnets
journal title
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
J. Nanosci. Nanotechnol.
volume
11
issue
10
pages
9080 - 9087
conference name
3rd International conference on Nanostructures Self-Assembly (NANOSEA)
conference location
Cassis, France
conference start
2010-06-28
conference end
2010-07-02
Web of Science type
Article; Proceedings Paper
Web of Science id
000298363900102
JCR category
MATERIALS SCIENCE, MULTIDISCIPLINARY
JCR impact factor
1.563 (2011)
JCR rank
90/229 (2011)
JCR quartile
2 (2011)
ISSN
1533-4880
DOI
10.1166/jnn.2011.4300
language
English
UGent publication?
no
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1996304
handle
http://hdl.handle.net/1854/LU-1996304
date created
2012-01-19 12:32:55
date last changed
2012-05-07 10:39:07
@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},
}

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.