Coherent Transport through Spin-Crossover Single Molecules.
Coherent quantum transport calculations were performed for high- and low-spin states of a mononuclear Fe complex showing spin-crossover behavior using density functional theory methods combined with the non-equilibrium Green functions procedure. The high-spin state has a larger conductivity than the...
| Publicado en: | Journal of the American Chemical Society Vol. 134; no. 2; pp. 777 - 780 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
1/18/2012
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| 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=70786046&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 70786046 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: 1/18/2012 vid: 134 iid: 2 pid: 997 pub: American Chemical Society artinfo: ui: 70786046 10.1021/ja2090096 ppf: 777 ppct: 3 formats: tig: atl: Coherent Transport through Spin-Crossover Single Molecules. aug: au: Aravena, Daniel Ruiz, Eliseo affil: Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, Barcelona E-08028, Spain su: Molecular rotation Inorganic chemistry Density functionals Green's functions Nuclear spin Metal complexes Iron sug: subj: Molecular rotation Inorganic chemistry Density functionals Green's functions Nuclear spin Metal complexes Iron ab: Coherent quantum transport calculations were performed for high- and low-spin states of a mononuclear Fe complex showing spin-crossover behavior using density functional theory methods combined with the non-equilibrium Green functions procedure. The high-spin state has a larger conductivity than the low-spin state; furthermore, it behaves as a spin filter, giving a β-polarized current. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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