One-Dimensional Iron—Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties.
We present a theoretical study on a series of novel organometallic sandwich molecular wires (SMWs), which are constructed with alternating iron atoms and cyclopentadienyl (Cp) rings, using DFT and nonequilibrium Green's function techniques. It is found that that the SMWs are stable, flexible structu...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 12; pp. 4023 - 4028 |
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| Autores principales: | , , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
3/26/2008
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=31566117&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 31566117 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 3/26/2008 vid: 130 iid: 12 pid: 997 pub: American Chemical Society artinfo: ui: 31566117 10.1021/ja7100246 ppf: 4023 ppct: 5 formats: tig: atl: One-Dimensional Iron—Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties. aug: au: Liping Zhou Shuo-Wang Yang Man-Fai Ng Sullivan, Michael B. Tan, Vincent B.C. Lei Shen affil: Institute of High Performance Computing, 1 Science Park Road, #01-01 The Capricorn, Singapore 117528, Singapore Department of Mechanical Engineering, National University of Singapore, Singapore 117576, Singapore Department of Physics, National University of Singapore, Singapore 117542, Singapore su: Nanowires Organometallic compounds Ring formation (Chemistry) Green's functions Ferromagnetic materials sug: subj: Nanowires Organometallic compounds Ring formation (Chemistry) Green's functions Ferromagnetic materials ab: We present a theoretical study on a series of novel organometallic sandwich molecular wires (SMWs), which are constructed with alternating iron atoms and cyclopentadienyl (Cp) rings, using DFT and nonequilibrium Green's function techniques. It is found that that the SMWs are stable, flexible structures having half-metallic (HM) properties with 100% negative spin polarization near the Fermi level in the ground state. Some SMWs of finite size show a nearly perfect spin filter effect (SFE) when coupled between ferromagnetic electrodes. Moreover, their I-Vcurves exhibit negative differential resistance (NDR), which is essential for certain electronic applications. The SMWs are the first linear molecules with HM, high SFE, and NDR and can be easily synthesized. In addition, we also analyze the underlying mechanisms via the transmission spectra and spin-dependent calculations. These findings strongly suggest that the SMWs are promising materials for application in molecular electronics. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2008 holdings: @attributes: islocal: N |
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