Bonding, Backbonding, and Spin-Polarized Molecular Orbitals:Basis for Magnetism and Semiconducting Transport in V[TCNE]x~;;2

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X-ray absorption spectroscopy (XAS) and magnetic circular dichroism (MCD) at the V L2,3 and C and N K edges reveal bonding/backbonding interactions in films of the 400 K magnetic semiconductor V[TCNE]x~;;2. In V spectra, dxy-like orbitals are modeled assuming V2+ in an octahedral ligand field, while dz2 and dx2-y2 orbitals involved in strong covalent bonding cannot be modeled by atomic calculations. C and N MCD, and differences in XAS from neutral TCNE molecules, reveal spin-polarized molecular orbitals in V[TCNE]x~;;2 associated with backbonding interactions that yield its novel properties.

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Kortright, Jeffrey B.; Lincoln, Derek M.; Edelstein, Ruth Shima & Epstein, Arthur J. May 20, 2008.

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X-ray absorption spectroscopy (XAS) and magnetic circular dichroism (MCD) at the V L2,3 and C and N K edges reveal bonding/backbonding interactions in films of the 400 K magnetic semiconductor V[TCNE]x~;;2. In V spectra, dxy-like orbitals are modeled assuming V2+ in an octahedral ligand field, while dz2 and dx2-y2 orbitals involved in strong covalent bonding cannot be modeled by atomic calculations. C and N MCD, and differences in XAS from neutral TCNE molecules, reveal spin-polarized molecular orbitals in V[TCNE]x~;;2 associated with backbonding interactions that yield its novel properties.

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14

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  • Journal Name: Physical Review Letters

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  • Report No.: LBNL-297E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 929423
  • Archival Resource Key: ark:/67531/metadc896330

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  • May 20, 2008

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  • Sept. 27, 2016, 1:39 a.m.

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  • Jan. 4, 2017, 4:46 p.m.

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Kortright, Jeffrey B.; Lincoln, Derek M.; Edelstein, Ruth Shima & Epstein, Arthur J. Bonding, Backbonding, and Spin-Polarized Molecular Orbitals:Basis for Magnetism and Semiconducting Transport in V[TCNE]x~;;2, article, May 20, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc896330/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.