Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions
Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala
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We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy.
U ovom radu prikazana je validaciona studija u cilju preciznog izračunavanja magnetne
anizotropije primenom teorije funkcionala gustine (DFT). Analizirana su 26 sedmo-koordinovana visoko-spinska kompleksa prve serije prelaznih metala, upotrebom dve DFT metode (CP-DFT i LF-DFT), a dobijeni rezultati upoređeni sa eksperimentalnim. U potrazi za najtačnijim teorijskim opisom magnetne anizotropije, testirali smo različite tipove aproksimacija funkcionala gustine kako za izračunavanje precizne geometrije, tako i za tačan opis magnetne anizotropije.
Keywords:
DFT / LF-DFT / Density functional approximations / magnetic ansiotropy / benchmarking / seven-coordinate complexes / PBPY-7 / geometry / transition metal complexesSource:
Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine, 2022, 154-Publisher:
- Belgrade : Serbian Chemical Society
Funding / projects:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-7750288)
Note:
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- Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/5086
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IHTMTY - CONF AU - Vlahović, Filip AU - Gruden, Maja AU - Zlatar, Matija PY - 2022 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5082 AB - We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy. AB - U ovom radu prikazana je validaciona studija u cilju preciznog izračunavanja magnetne anizotropije primenom teorije funkcionala gustine (DFT). Analizirana su 26 sedmo-koordinovana visoko-spinska kompleksa prve serije prelaznih metala, upotrebom dve DFT metode (CP-DFT i LF-DFT), a dobijeni rezultati upoređeni sa eksperimentalnim. U potrazi za najtačnijim teorijskim opisom magnetne anizotropije, testirali smo različite tipove aproksimacija funkcionala gustine kako za izračunavanje precizne geometrije, tako i za tačan opis magnetne anizotropije. PB - Belgrade : Serbian Chemical Society C3 - Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine T1 - Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions T1 - Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala SP - 154 UR - https://hdl.handle.net/21.15107/rcub_cer_5082 ER -
@conference{ author = "Vlahović, Filip and Gruden, Maja and Zlatar, Matija", year = "2022", abstract = "We present a validation study that aims to accurately describe magnetic anisotropy using the density functional theory (DFT) approach. We have examined 26 seven-coordinate high-spin first-row transition metal complexes with two DFT methods (CP-DFT and LF-DFT) and compared the result with available experimental data. We have tested various DFT flavors in search of the best geometrical optimization conditions and the most accurate theoretical description of magnetic anisotropy., U ovom radu prikazana je validaciona studija u cilju preciznog izračunavanja magnetne anizotropije primenom teorije funkcionala gustine (DFT). Analizirana su 26 sedmo-koordinovana visoko-spinska kompleksa prve serije prelaznih metala, upotrebom dve DFT metode (CP-DFT i LF-DFT), a dobijeni rezultati upoređeni sa eksperimentalnim. U potrazi za najtačnijim teorijskim opisom magnetne anizotropije, testirali smo različite tipove aproksimacija funkcionala gustine kako za izračunavanje precizne geometrije, tako i za tačan opis magnetne anizotropije.", publisher = "Belgrade : Serbian Chemical Society", journal = "Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine", title = "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions, Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala", pages = "154", url = "https://hdl.handle.net/21.15107/rcub_cer_5082" }
Vlahović, F., Gruden, M.,& Zlatar, M.. (2022). Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine Belgrade : Serbian Chemical Society., 154. https://hdl.handle.net/21.15107/rcub_cer_5082
Vlahović F, Gruden M, Zlatar M. Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions. in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine. 2022;:154. https://hdl.handle.net/21.15107/rcub_cer_5082 .
Vlahović, Filip, Gruden, Maja, Zlatar, Matija, "Magnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ions" in Book of Abstracts, Proceedings - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, June 9-10, 2022 / Kratki izvodi radova, kjniga radova - 58. Savetovanje Srpskog hemijskog društva, Beograd 9. i 10. jun 2022. godine (2022):154, https://hdl.handle.net/21.15107/rcub_cer_5082 .