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000189751 0247_ $$2doi$$a10.1103/PhysRevB.91.144415
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000189751 0247_ $$2ISSN$$a0556-2805
000189751 0247_ $$2ISSN$$a1095-3795
000189751 0247_ $$2ISSN$$a1098-0121
000189751 0247_ $$2ISSN$$a1550-235X
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000189751 1001_ $$0P:(DE-Juel1)156533$$aEsat, Taner$$b0$$eCorresponding Author$$ufzj
000189751 245__ $$aTransfering spin into an extended π orbital of a large molecule
000189751 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000189751 520__ $$aBy means of low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS), we have investigated the adsorption of single Au atoms on a PTCDA monolayer physisorbed on the Au(111) surface. A chemical reaction between the Au atom and the PTCDA molecule leads to the formation of a radical that has an unpaired electron in its highest occupied orbital. This orbital is a π orbital that extends over the whole Au-PTCDA complex. Because of the large Coulomb repulsion in this orbital, the unpaired electron generates a local moment when the molecule is adsorbed on the Au(111) surface. We demonstrate the formation of the radical and the existence of the local moment after adsorption by observing a zero-bias differential conductance peak that originates from the Kondo effect. By temperature dependent measurements of the zero-bias differential conductance, we determine the Kondo temperature to be TK=(38±8)K. For the theoretical description of the properties of the Au-PTCDA complex we use a hierarchy of methods, ranging from density functional theory (DFT) including a van der Waals correction to many-body perturbation theory (MBPT) and the numerical renormalization group (NRG) approach. Regarding the high-energy orbital spectrum, we obtain an excellent agreement with experiments by both spin-polarized DFT/MBPT and NRG. Moreover, the NRG provides an accurate description of the low-energy excitation spectrum of the spin degree of freedom, predicting a Kondo temperature very close to the experimental value. This is achieved by a detailed analysis of the universality of various definitions of TK and by taking into account the full energy dependence of the coupling function between the molecule-metal complex and the metallic substrate.
000189751 536__ $$0G:(DE-HGF)POF3-141$$a141 - Controlling Electron Charge-Based Phenomena (POF3-141)$$cPOF3-141$$fPOF III$$x0
000189751 536__ $$0G:(DE-Juel1)hhb00_20130501$$aNonequilibrium dynamics of quantum impurity systems close quantum phase transitions (hhb00_20130501)$$chhb00_20130501$$fNonequilibrium dynamics of quantum impurity systems close quantum phase transitions$$x1
000189751 542__ $$2Crossref$$i2015-04-20$$uhttp://link.aps.org/licenses/aps-default-license
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000189751 7001_ $$0P:(DE-HGF)0$$aDeilmann, Thorsten$$b1
000189751 7001_ $$0P:(DE-HGF)0$$aLechtenberg, Benedikt$$b2
000189751 7001_ $$0P:(DE-Juel1)140276$$aWagner, Christian$$b3$$ufzj
000189751 7001_ $$0P:(DE-HGF)0$$aKrüger, Peter$$b4
000189751 7001_ $$0P:(DE-Juel1)128792$$aTemirov, Ruslan$$b5$$ufzj
000189751 7001_ $$0P:(DE-HGF)0$$aAnders, Frithjof B.$$b6
000189751 7001_ $$0P:(DE-HGF)0$$aRohlfing, Michael$$b7
000189751 7001_ $$0P:(DE-Juel1)128791$$aTautz, Frank Stefan$$b8$$ufzj
000189751 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.91.144415$$bAmerican Physical Society (APS)$$d2015-04-20$$n14$$p144415$$tPhysical Review B$$v91$$x1098-0121$$y2015
000189751 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.91.144415$$gVol. 91, no. 14, p. 144415$$n14$$p144415$$tPhysical review / B$$v91$$x1098-0121$$y2015
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000189751 9130_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen für zukünftige Informationstechnologien$$vSpin-based and quantum information$$x0
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000189751 9141_ $$y2015
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