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| Hauptseite > Publikationsdatenbank > Electron spectroscopy and density-functional study of 'ferric wheel' molecules > print |
| Hauptseite > Publikationsdatenbank > Electron spectroscopy and density-functional study of 'ferric wheel' molecules > print |
| 001 | 34887 | ||
| 005 | 20180210124311.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.jpcs.2003.11.025 |
| 024 | 7 | _ | |2 WOS |a WOS:000189219700025 |
| 037 | _ | _ | |a PreJuSER-34887 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Chemistry, Multidisciplinary |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Postnikov, A. V. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Electron spectroscopy and density-functional study of 'ferric wheel' molecules |
| 260 | _ | _ | |a New York, NY [u.a.] |b Elsevier |c 2004 |
| 300 | _ | _ | |a 813 - 817 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Journal of Physics and Chemistry of Solids |x 0022-3697 |0 11261 |y 4 |v 65 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a The Li-centered 'ferric wheel' molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron and soft X-ray emission spectroscopy, having calculated in parallel the electronic structure of a single 'ferric wheel' molecule from first-principles by tools of the density-functional theory, using, specifically, the SIESTA method. The Fe local moments were found to be 4mu(B), irrespective of their mutual orientation. Neighbouring atoms, primarily oxygen, exhibit a noticeable magnetic polarization, yielding effective spin S = 5/2 per iron atom, that can get inverted as a 'rigid' one in magnetic transitions. Corresponding energy preferences can be mapped onto the Heisenberg model with effective exchange parameter J of about -80 K. (C) 2003 Elsevier Ltd. All rights reserved. |
| 536 | _ | _ | |a Kondensierte Materie |c M02 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK242 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a ab initio calculations |
| 700 | 1 | _ | |a Chiuzbaian, S. G. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Neumann, M. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Blügel, S. |b 3 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | _ | _ | |a 10.1016/j.jpcs.2003.11.025 |g Vol. 65, p. 813 - 817 |p 813 - 817 |q 65<813 - 817 |0 PERI:(DE-600)1491914-x |t Journal of physics and chemistry of solids |v 65 |y 2004 |x 0022-3697 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.jpcs.2003.11.025 |
| 909 | C | O | |o oai:juser.fz-juelich.de:34887 |p VDB |
| 913 | 1 | _ | |k M02 |v Kondensierte Materie |l Kondensierte Materie |b Materie |0 G:(DE-Juel1)FUEK242 |x 0 |
| 914 | 1 | _ | |y 2004 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k IFF-TH-I |l Theorie I |d 31.12.2006 |g IFF |0 I:(DE-Juel1)VDB30 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)40966 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
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