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| Hauptseite > Publikationsdatenbank > Magnetic interactions in a Cu-containing heterospin polymer > print |
| Hauptseite > Publikationsdatenbank > Magnetic interactions in a Cu-containing heterospin polymer > print |
| 001 | 48012 | ||
| 005 | 20180210125307.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1080/01411590500288692 |
| 024 | 7 | _ | |2 WOS |a WOS:000233909200004 |
| 037 | _ | _ | |a PreJuSER-48012 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Crystallography |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Postnikov, A. V. |b 0 |u FZJ |0 P:(DE-Juel1)VDB20976 |
| 245 | _ | _ | |a Magnetic interactions in a Cu-containing heterospin polymer |
| 260 | _ | _ | |a London [u.a.] |b Taylor & Francis |c 2005 |
| 300 | _ | _ | |a 689 |
| 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 Phase Transitions |x 0141-1594 |0 8102 |v 78 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings of the S = 1/2 spins of Cu(II) ions to those of the organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominantly antiferromagnetic, and its magnitude is estimated to be 67 cm(-1). This preference is discussed in terms of the calculated electronic properties (densities of states, molecular orbitals). |
| 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 copper hexafluoroacetylacetonate |
| 653 | 2 | 0 | |2 Author |a first-principles calculations |
| 700 | 1 | _ | |a Galakhov, A. V. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Blügel, S. |b 2 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | _ | _ | |a 10.1080/01411590500288692 |g Vol. 78, p. 689 |p 689 |q 78<689 |0 PERI:(DE-600)2022931-8 |t Phase transitions |v 78 |y 2005 |x 0141-1594 |
| 909 | C | O | |o oai:juser.fz-juelich.de:48012 |p VDB |
| 913 | 1 | _ | |k M02 |v Kondensierte Materie |l Kondensierte Materie |b Materie |0 G:(DE-Juel1)FUEK242 |x 0 |
| 914 | 1 | _ | |y 2005 |
| 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)75637 |
| 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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