Tailoring magnetic properties in transition metal-benzene sandwich clusters: Ways to design molecular magnets

Journal of the Physical Society of Japan

Volumn 77, Issue 6, 2008, Pages

  Weng, Hongming ^a   Ozaki, Taisuke ^a   Terakura, Kiyoyuki ^a,b,c  

^a JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

^b HOKKAIDO UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Ab initio calculation; Benzene sandwiches; Electronic and magnetic structure; Ferromagnetic cluster; Tight binding model

Indexed keywords

EID: 54349103241     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.77.064301     Document Type: Article

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24. 1g.
25. For isolated Cp and Bz, the calculated energy levels for HOMO and LUMO in GGA are as follows: for CP, 0.282 eV (LUMO, pδ) and -5.214 eV (HOMO, pπ); for Bz, -1:436 eV (LUMO, pδ) and -6:204 eV (HOMO, pπ).
26. As the wavefunction of this pδ state is symmetric with respect to mirror operation with respect to the plane containing the central Bz, the p orbitals perpendicular to the Bz plane cannot hybridize with this state.