Rational design of single molecule magnets
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
magnetic anisotropy / transition metal complexes / spin states / density functional approximations (DFAs) / LF-DFT / Zero-Field SplittingИзвор:
Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany, 2017, 903-903Издавач:
- World Association of Theoretical and Computational Chemists
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- COST Action CM1305 - ECOSTBio (Explicit Control Over Spin-states in Technology and Biochemistry)
Институција/група
IHTMTY - 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 .