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Magnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metala

dc.creatorVlahović, Filip
dc.creatorGruden, Maja
dc.creatorZlatar, Matija
dc.date.accessioned2022-06-12T11:26:37Z
dc.date.available2022-06-12T11:26:37Z
dc.date.issued2022
dc.identifier.isbn978-86-7132-079-5
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/5082
dc.description.abstractWe 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.sr
dc.description.abstractU 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.sr
dc.language.isosrsr
dc.language.isoensr
dc.publisherBelgrade : Serbian Chemical Societysr
dc.relationinfo:eu-repo/grantAgreement/ScienceFundRS/Ideje/7750288/RS//sr
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/5086
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceBook 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. godinesr
dc.subjectDFTsr
dc.subjectLF-DFTsr
dc.subjectDensity functional approximationssr
dc.subjectmagnetic ansiotropysr
dc.subjectbenchmarkingsr
dc.subjectseven-coordinate complexessr
dc.subjectPBPY-7sr
dc.subjectgeometrysr
dc.subjecttransition metal complexessr
dc.titleMagnetic anisotropy in pentagonal bipyramidal complexes of first-row transition metal ionssr
dc.titleMagnetna anizotropija u pentagonalno bipiramidalnim kompleksima prve serije prelaznih metalasr
dc.typeconferenceObjectsr
dc.rights.licenseBYsr
dc.rights.holderTMMagCatsr
dc.citation.spage154
dc.description.otherPoster: [https://cer.ihtm.bg.ac.rs/handle/123456789/5086]
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_cer_5082
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/21936/SHD58_Book_of_abstracts_4.pdf
dc.type.versionpublishedVersionsr


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