Ab initio calculated XANES and XMCD spectra of Fe(II) phthalocyanine. Kuz’min, M. D., Hayn, R., & Oison, V. Physical Review B, 79(2):024413, 2009.
Paper doi abstract bibtex We report a density-functional calculation that predicts for iron(II) phthalocyanine (FePc) an unusual orbitally degenerate intermediate-spin ground state 3Eg. The calculated Fe L2,3 near-edge x-ray absorption spectrum agrees reasonably with experiment, whereas the presence of an unquenched orbital moment is corroborated by a recent discovery in α-FePc of a very large hyperfine field of positive sign [Filoti et al., Phys. Rev. B 74, 134420 (2006)]. It is suggested that the orbital moment of FePc should be observed more directly in x-ray magnetic circular dichroism experiments.
@article{kuzmin_ab_2009,
title = {Ab initio calculated {XANES} and {XMCD} spectra of {Fe}({II}) phthalocyanine},
volume = {79},
url = {http://link.aps.org/doi/10.1103/PhysRevB.79.024413},
doi = {10.1103/PhysRevB.79.024413},
abstract = {We report a density-functional calculation that predicts for iron(II) phthalocyanine (FePc) an unusual orbitally degenerate intermediate-spin ground state 3Eg. The calculated Fe L2,3 near-edge x-ray absorption spectrum agrees reasonably with experiment, whereas the presence of an unquenched orbital moment is corroborated by a recent discovery in α-FePc of a very large hyperfine field of positive sign [Filoti et al., Phys. Rev. B 74, 134420 (2006)]. It is suggested that the orbital moment of FePc should be observed more directly in x-ray magnetic circular dichroism experiments.},
number = {2},
urldate = {2010-07-08},
journal = {Physical Review B},
author = {Kuz’min, Michael D. and Hayn, Roland and Oison, Vincent},
year = {2009},
pages = {024413},
}
Downloads: 0
{"_id":"Jtg42Pr4x8Hmkg84D","bibbaseid":"kuzmin-hayn-oison-abinitiocalculatedxanesandxmcdspectraoffeiiphthalocyanine-2009","downloads":0,"creationDate":"2019-03-06T18:12:57.831Z","title":"Ab initio calculated XANES and XMCD spectra of Fe(II) phthalocyanine","author_short":["Kuz’min, M. D.","Hayn, R.","Oison, V."],"year":2009,"bibtype":"article","biburl":"https://bibbase.org/zotero/robertorobles","bibdata":{"bibtype":"article","type":"article","title":"Ab initio calculated XANES and XMCD spectra of Fe(II) phthalocyanine","volume":"79","url":"http://link.aps.org/doi/10.1103/PhysRevB.79.024413","doi":"10.1103/PhysRevB.79.024413","abstract":"We report a density-functional calculation that predicts for iron(II) phthalocyanine (FePc) an unusual orbitally degenerate intermediate-spin ground state 3Eg. The calculated Fe L2,3 near-edge x-ray absorption spectrum agrees reasonably with experiment, whereas the presence of an unquenched orbital moment is corroborated by a recent discovery in α-FePc of a very large hyperfine field of positive sign [Filoti et al., Phys. Rev. B 74, 134420 (2006)]. It is suggested that the orbital moment of FePc should be observed more directly in x-ray magnetic circular dichroism experiments.","number":"2","urldate":"2010-07-08","journal":"Physical Review B","author":[{"propositions":[],"lastnames":["Kuz’min"],"firstnames":["Michael","D."],"suffixes":[]},{"propositions":[],"lastnames":["Hayn"],"firstnames":["Roland"],"suffixes":[]},{"propositions":[],"lastnames":["Oison"],"firstnames":["Vincent"],"suffixes":[]}],"year":"2009","pages":"024413","bibtex":"@article{kuzmin_ab_2009,\n\ttitle = {Ab initio calculated {XANES} and {XMCD} spectra of {Fe}({II}) phthalocyanine},\n\tvolume = {79},\n\turl = {http://link.aps.org/doi/10.1103/PhysRevB.79.024413},\n\tdoi = {10.1103/PhysRevB.79.024413},\n\tabstract = {We report a density-functional calculation that predicts for iron(II) phthalocyanine (FePc) an unusual orbitally degenerate intermediate-spin ground state 3Eg. The calculated Fe L2,3 near-edge x-ray absorption spectrum agrees reasonably with experiment, whereas the presence of an unquenched orbital moment is corroborated by a recent discovery in α-FePc of a very large hyperfine field of positive sign [Filoti et al., Phys. Rev. B 74, 134420 (2006)]. It is suggested that the orbital moment of FePc should be observed more directly in x-ray magnetic circular dichroism experiments.},\n\tnumber = {2},\n\turldate = {2010-07-08},\n\tjournal = {Physical Review B},\n\tauthor = {Kuz’min, Michael D. and Hayn, Roland and Oison, Vincent},\n\tyear = {2009},\n\tpages = {024413},\n}\n\n\n\n","author_short":["Kuz’min, M. D.","Hayn, R.","Oison, V."],"key":"kuzmin_ab_2009","id":"kuzmin_ab_2009","bibbaseid":"kuzmin-hayn-oison-abinitiocalculatedxanesandxmcdspectraoffeiiphthalocyanine-2009","role":"author","urls":{"Paper":"http://link.aps.org/doi/10.1103/PhysRevB.79.024413"},"metadata":{"authorlinks":{}},"downloads":0,"html":""},"search_terms":["initio","calculated","xanes","xmcd","spectra","phthalocyanine","kuz’min","hayn","oison"],"keywords":[],"authorIDs":[],"dataSources":["qfSWh53k794ZuPrG9","8vvu6PNxwEyxJxvhj"]}