Rational Design of Single Molecule Magnets - Density Functional Perspective
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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, ligand field DFT method (LF-DFT) is applied for the calculations of the zero-field splitting (ZFS) parameters and analysis of magnetic anisotropy. With this methodology, we accurately predict magnitude and sign of the ZFS parameters, orientation of the principal magnetic axes, and we can pin-point the excitations that control magnetic anisotropy. In this way, we rationalize the connection between the electronic structure, excited states and magnetic properties of transition-metal complexes. The present strategy will be illustrated by discussion of the magnetic anisotropy in trigonal-bipyramidal complex of Ni(II), scorpionate complexes, and octahedral complexes of Mn(IV).
Keywords:
Single Molecular Magnets / Zero-Field Splitting / Ligand Field Theory / Excited states / Spin-orbit coupling / DFTSource:
Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden, 2017, 96-96Publisher:
- Upsala University
- KTH Stockolm
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
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IHTMTY - CONF AU - Zlatar, Matija AU - Gruden, Maja PY - 2017 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5928 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, ligand field DFT method (LF-DFT) is applied for the calculations of the zero-field splitting (ZFS) parameters and analysis of magnetic anisotropy. With this methodology, we accurately predict magnitude and sign of the ZFS parameters, orientation of the principal magnetic axes, and we can pin-point the excitations that control magnetic anisotropy. In this way, we rationalize the connection between the electronic structure, excited states and magnetic properties of transition-metal complexes. The present strategy will be illustrated by discussion of the magnetic anisotropy in trigonal-bipyramidal complex of Ni(II), scorpionate complexes, and octahedral complexes of Mn(IV). PB - Upsala University PB - KTH Stockolm C3 - Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden T1 - Rational Design of Single Molecule Magnets - Density Functional Perspective SP - 96 EP - 96 UR - https://hdl.handle.net/21.15107/rcub_cer_5928 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, ligand field DFT method (LF-DFT) is applied for the calculations of the zero-field splitting (ZFS) parameters and analysis of magnetic anisotropy. With this methodology, we accurately predict magnitude and sign of the ZFS parameters, orientation of the principal magnetic axes, and we can pin-point the excitations that control magnetic anisotropy. In this way, we rationalize the connection between the electronic structure, excited states and magnetic properties of transition-metal complexes. The present strategy will be illustrated by discussion of the magnetic anisotropy in trigonal-bipyramidal complex of Ni(II), scorpionate complexes, and octahedral complexes of Mn(IV).", publisher = "Upsala University, KTH Stockolm", journal = "Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden", title = "Rational Design of Single Molecule Magnets - Density Functional Perspective", pages = "96-96", url = "https://hdl.handle.net/21.15107/rcub_cer_5928" }
Zlatar, M.,& Gruden, M.. (2017). Rational Design of Single Molecule Magnets - Density Functional Perspective. in Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden Upsala University., 96-96. https://hdl.handle.net/21.15107/rcub_cer_5928
Zlatar M, Gruden M. Rational Design of Single Molecule Magnets - Density Functional Perspective. in Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden. 2017;:96-96. https://hdl.handle.net/21.15107/rcub_cer_5928 .
Zlatar, Matija, Gruden, Maja, "Rational Design of Single Molecule Magnets - Density Functional Perspective" in Program and Abstracts - 17th International Conference on Density-Functional Theory and its Applications (DFT 2017), August 21st - 25th, Tallberg, Sweden (2017):96-96, https://hdl.handle.net/21.15107/rcub_cer_5928 .