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DFT study of octanuclear molecular chromium-based ring using new pseudopotential parameters

B Brzostowski, T Slusarski, Daria M. Tomecka UGent and G Kamieniarz (2011) The European Conference : Physics of magnetism 2011, Abstracts. p.77-77
abstract
Molecular magnets play very important role in fundamental physics since these systems have shown new magnetic and electronic futures and revealed to be promising for possible applications in quantum computing and magnetoelectronics. Among these systems, there are homonuclear antiferromagnetic ring-shaped molecules formed by transition metal ions in an almost planar ring. We present a comprehensive study of electronic and magnetic properties of Cr8F8Piv16 molecular ring (in short Cr8) using the package SIESTA with several choices of chromium pseudopotential parameters. We use generalized gradient approximation (GGA) to investigate properties of Cr8 ring approximated by replacing the pivallic group by H atoms (hydrogen saturation). For different choice of chromium pseudopotential we examine the electronic and magnetic properties of Cr8 molecule. We compare the density of states, electron density maps and HOMO-LUMO energies. Also magnetic properties are studied in detail - magnetic moments and exchange interaction parameter J are presented. The infuence of pseudopotential parameters on obtained results is discussed. Finally our results are compared with other theoretical approaches and experimental data.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
The European Conference : Physics of magnetism 2011, Abstracts
editor
R Micnas, B Idzikowski, RJ Wojciechowski and A Szajek
pages
77 - 77
publisher
Institute of Molecular PhysicsPolish Academy of SciencesM
place of publication
Poznan, Poland
conference name
The European Conference : Physics of magnetism 2011 (PM'11)
conference location
Poznan, Poland
conference start
2011-06-27
conference end
2011-07-01
ISBN
8392240766
language
English
UGent publication?
no
classification
C3
copyright statement
I have retained and own the full copyright for this publication
id
3051471
handle
http://hdl.handle.net/1854/LU-3051471
alternative location
http://www.ifmpan.poznan.pl/zp2/pm11/pm11-booklet-final.pdf
date created
2012-11-12 17:32:21
date last changed
2017-01-02 09:53:00
@inproceedings{3051471,
  abstract     = {Molecular magnets play very important role in fundamental physics since these systems have shown new magnetic and electronic futures and revealed to be promising for possible applications in quantum computing and magnetoelectronics. Among these systems, there are homonuclear antiferromagnetic ring-shaped molecules formed by transition metal ions in an almost planar ring. We present a comprehensive study of electronic and magnetic properties of Cr8F8Piv16 molecular ring (in short Cr8) using the package SIESTA with several choices of chromium pseudopotential parameters. We use generalized gradient approximation (GGA) to investigate properties of Cr8 ring approximated by replacing the pivallic group by H atoms (hydrogen saturation). For different choice of chromium pseudopotential we examine the electronic and magnetic properties of Cr8 molecule. We compare the density of states, electron density maps and HOMO-LUMO energies. Also magnetic properties are studied in detail - magnetic moments and exchange interaction parameter J are presented. The infuence of pseudopotential parameters on obtained results is discussed. Finally our results are compared with other theoretical approaches and experimental data.},
  author       = {Brzostowski, B and Slusarski, T and Tomecka, Daria M. and Kamieniarz, G},
  booktitle    = {The European Conference : Physics of magnetism 2011, Abstracts},
  editor       = {Micnas, R and Idzikowski, B and Wojciechowski, RJ and Szajek, A},
  isbn         = {8392240766},
  language     = {eng},
  location     = {Poznan, Poland},
  pages        = {77--77},
  publisher    = {Institute of Molecular PhysicsPolish Academy of SciencesM},
  title        = {DFT study of octanuclear molecular chromium-based ring using new pseudopotential parameters},
  url          = {http://www.ifmpan.poznan.pl/zp2/pm11/pm11-booklet-final.pdf},
  year         = {2011},
}

Chicago
Brzostowski, B, T Slusarski, Daria M. Tomecka, and G Kamieniarz. 2011. “DFT Study of Octanuclear Molecular Chromium-based Ring Using New Pseudopotential Parameters.” In The European Conference : Physics of Magnetism 2011, Abstracts, ed. R Micnas, B Idzikowski, RJ Wojciechowski, and A Szajek, 77–77. Poznan, Poland: Institute of Molecular PhysicsPolish Academy of SciencesM.
APA
Brzostowski, B., Slusarski, T., Tomecka, D. M., & Kamieniarz, G. (2011). DFT study of octanuclear molecular chromium-based ring using new pseudopotential parameters. In R. Micnas, B. Idzikowski, R. Wojciechowski, & A. Szajek (Eds.), The European Conference : Physics of magnetism 2011, Abstracts (pp. 77–77). Presented at the The European Conference : Physics of magnetism 2011 (PM’11), Poznan, Poland: Institute of Molecular PhysicsPolish Academy of SciencesM.
Vancouver
1.
Brzostowski B, Slusarski T, Tomecka DM, Kamieniarz G. DFT study of octanuclear molecular chromium-based ring using new pseudopotential parameters. In: Micnas R, Idzikowski B, Wojciechowski R, Szajek A, editors. The European Conference : Physics of magnetism 2011, Abstracts. Poznan, Poland: Institute of Molecular PhysicsPolish Academy of SciencesM; 2011. p. 77–77.
MLA
Brzostowski, B, T Slusarski, Daria M. Tomecka, et al. “DFT Study of Octanuclear Molecular Chromium-based Ring Using New Pseudopotential Parameters.” The European Conference : Physics of Magnetism 2011, Abstracts. Ed. R Micnas et al. Poznan, Poland: Institute of Molecular PhysicsPolish Academy of SciencesM, 2011. 77–77. Print.