In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT is applied for the calculations of ZFS parameters.
Keywords:
magnetic anisotropy / transition metal complexes / spin states / density functional approximations (DFAs) / LF-DFT / Zero-Field Splitting
Source:
Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany, 2017, 903-903
Publisher:
World Association of Theoretical and Computational Chemists
TY - CONF
AU - Zlatar, Matija
AU - Gruden, Maja
PY - 2017
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5929
AB - In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT is applied for the calculations of ZFS parameters.
PB - World Association of Theoretical and Computational Chemists
C3 - Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany
T1 - Rational design of single molecule magnets
SP - 903
EP - 903
UR - https://hdl.handle.net/21.15107/rcub_cer_5929
ER -
@conference{
author = "Zlatar, Matija and Gruden, Maja",
year = "2017",
abstract = "In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT is applied for the calculations of ZFS parameters.",
publisher = "World Association of Theoretical and Computational Chemists",
journal = "Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany",
title = "Rational design of single molecule magnets",
pages = "903-903",
url = "https://hdl.handle.net/21.15107/rcub_cer_5929"
}
Zlatar, M.,& Gruden, M.. (2017). Rational design of single molecule magnets. in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany
World Association of Theoretical and Computational Chemists., 903-903.
https://hdl.handle.net/21.15107/rcub_cer_5929
Zlatar M, Gruden M. Rational design of single molecule magnets. in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany. 2017;:903-903.
https://hdl.handle.net/21.15107/rcub_cer_5929 .
Zlatar, Matija, Gruden, Maja, "Rational design of single molecule magnets" in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany (2017):903-903,
https://hdl.handle.net/21.15107/rcub_cer_5929 .
