Help me understanding the effect of organic acceptor molecules on coinage metals.
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1 Help me understanding the effect of organic acceptor molecules on coinage metals. Gerold M. Rangger, 1 Oliver T. Hofmann, 1 Anna M. Track, 1 Ferdinand Rissner, 1 Lorenz Romaner, 1,2 Georg Heimel, 2 Benjamin Bröker, 3 Ralf-Peter Blum, 3 Norbert Koch 3, and Egbert Zojer 1 1 Inst. für Festkörperphysik, Technische Universität Graz, 8010 Graz, Austria. 2 Dep. of Material Physics, University of Leoben, 8700 Leoben, Austria. 3 Inst. für Physik, Humboldt-Universität zu Berlin, Berlin, Germany. Festkörperphysikseminar WS 2008/09 Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 1
2 Help, just anybody Why does F4 bond? F4TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) N F F N N F F N on Ag(111), Au(111), Cu(111) ML coverage, loosely packed Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 2
3 OUTLINE F 4 TCNQ on Ag(111) charge transfer work-function modification geometric distortions Comparison: theory versus experiment Ag versus Au (Cu) COOP bond-lenght changes binding energy Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 3
4 Motivation reduction of the hole injection barrier N. Koch, et al Phys. Rev. Lett. 2005, 95, increase in work function charge transfer from metal to molecule (filling of the LUMO) from molecule to metal? adsorption-induced geometry change help our friends the chemists to design new acceptors Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 4
5 Experimental/Theoretical data for F 4 TCNQ Ag(111): ( theoretical, experimental paper to be published) Reduction of hole injection barrier UPS (Ultraviolet photoelectron spectroscopy) XPS (X-ray photoemission spectroscopy) work-function modification Au(111): (N. Koch, et al PRL 2005, 95, ,Jäckel et al. PRL 100, , 2008) UPS XPS low temperature STM (scanning tunneling microscopy) Cu(111): (Romaner et al. PRL 99, , 2007) UPS XSW (X-ray standing wave) Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 5
6 Setup: F 4 TCNQ Monolayer coverage STM Sub-monolayer coverage (3 3 x 5) Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 6
7 Theory details - DFT VASP 1 Plane wave Slab calculations SIESTA 2 LCAO code 1 further details: L. Romaner et al., Phys. Rev. Lett. 99, , further detailes: L. Romaner et al., Small 2006; 2: 1468 Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 7
8 F 4 TCNQ on Ag - UPS spectra and MDOS additional new peak charge transfer metal to molecule =E F UPS signal of bare Ag(111) subtracted from that of a surface covered with ca. one monolayer. MDOS energy scale has not been shifted or expanded Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 8
9 bond-length change (Ag) N F F N N F F N Isolated molecule Adsorbed molecule driving force for electron transfer Quinoidal Adsorption aromatic stabilisation Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 9
10 3D charge rearrangements F4TCNQ on Ag(111) at ML coverage LUMO electrons flow from dark to bright areas Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 10
11 plane integrated charge rearrangements ρ + ( ) ( r ) = ρ( r ) ρ ( r ) ρ ( r ) Δ bond Ag (111) mono Q bond ( z) Δ ρ = z 0 bond ( ' z ) dz ' 2 e E ε Δρ 0 ( r ) = ( r ) bond BD Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 11
12 MODOS of selected orbitals of F4TCNQ o some show strong hybridization Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 12
13 Orbital Occupation of F 4 TCNQ on Ag LUMO largly filled HOMO-(9-12) forward donation from deep lying orbitals LUMO projection method: G. M. Rangger et al., Surf. and Interf. Anal. 40, 371, 2008 Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 13
14 work-function modification 1. metal to molecule charge transfer 2. molecule to metal back charge transfer Ag: Experiment Calculation Difference Φmet 4.5 ev 4.5 ev 0.0 ev ΔΦ 0.70 ev 0.85 ev ev Au: Experiment Calculation Difference Φmet 5.3 ev 5.2 ev -0.1 ev ΔΦ 0.35 ev 0.29 ev ev Cu: Experiment Calculation Difference Φmet 4.9 ev 4.8 ev -0.1 ev ΔΦ 0.55 ev 0.20 ev ev Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 14
15 work-function modification, ΔΦ ΔΦ = ΔE vac + BD ΔE vac BD Def. in analogy to SAMs Heimel et al. Acc. of Chem. Res. 41, 721, 2008 Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 15
16 F 4 TCNQ monolayer ΔE vac... electron potential energy difference of F 4 TCNQ layer proportional to molecular dipole moment ML φ Left ML φ Right geometry induced contribution Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 16
17 Coverage Summary F4TCNQ Ag Metal Area (Ų) Φ (ev / D) E vac (ev / D) BD (ev / D) Q bond (e) E bind (ev) Ag ML / / / Ag subml / / / Ratio / / / slightly sub-linear change maximum of Q bond same stronger bond in ML setup Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 17
18 charge rearrangements peculiar arrangement at ML cov. BUT Δρ bond DIFFERS no metal shown Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 18
19 coverage - experiment work function increase linear relationship at sub-monolayer coverage Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 19
20 coverage - UPS 3 adsorption features appear LUMO HOMO HOMO-1 Does the LUMO peak shift? same subml to ML shift Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 20
21 COOP, a suitable tool? old chemical concept: Hofmann, Rev. Mod. Phys. 60, 1988; Dronskowski, J.Phys.Chem, 97, 1993; Grechnev, J.Phys.:Condens.Matter, 15, 2003 COOP ij ( E) = c l, k * ik c jk Sˆ ijk ( E orbital population weighted DOS positive: bonding negative: antibonding amplitude: number of states in energy intervall magnitude: coupling overlap and size of cs δ ε lk ) Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 21
22 MO diagramm of CO un-occupied occupied Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 22
23 CO as example Integration up to E F ToP=0.83 E F Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 23
24 F4TCNQ Ag(111) ML N Bonding, only due to N atoms? TEST: straight F4 vs. bent Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 24
25 straight vs. bent N s, N pz Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 25
26 COOP isolated versus adsorbed Total overlap population of the molecule Isolated Ag ML Au ML Ag sml Cu sml Cu sml (XSW) Molecule Mol-Met Total xxxxx molecule 2 metal COOP Cu sml Ag ML Au ML (XSW) (sml) 100 (66) % 79 (69) % 34 % Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 26
27 COOP vs. bond-lenght changes Ag sml Ag ML Au ML Cu sml Cu sml 1 difference COOP C1-C C2-C C3-C C7-C C12-N C2-F XSW Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 27
28 total COOP vs. binding energy Binding energy Ag/ML Ag/sML Au ML Cu sml F4TCNQ ( ev) In % Area (A²) (BE/area)* In % COOP F4TCNQ In % Area (BE/area)* In % Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 28
29 Conclusions Experimental results (qualitatively) reproduced Molecule bends upon adsorption (XSW) Work-function increase! Subtle interplay between charge transfer and distortion induced dipole Chemical bonding via charge forward and backward donation Different behavior of F 4 TCNQ Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 29
30 Conclusions bond towards metal increases COOP bent of molecule increases COOP F4TCNQ CN groups strong docking groups N s and N pz orbtials interact with metal d-band agreement: bond-lenght changes and E bind Questions: analysis of docking groups which ones are stronger, why? Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 30
31 Acknoledgements Theory: Oliver T. Hofmann Anna M. Track Ferdinand Rissner Lorenz Romaner Georg Heimel Egbert Zojer Jean-Luc Bredás Experiments: Benjamin Bröker, Ralf-Peter Blum, Steffen Duhm, Norbert Koch For financial support: European commision Strep (EC-STREP ), ISOTEC/SENSPHYS Help me if you can, I m feeling down and I do appreciate you beeing around Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 31
32 MDOS of F 4 TCNQ on Ag (Coverage) Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 32
33 MODOS of LUMO and HOMO-10 most DOS of LUMO below Fermi energy Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 33
34 electron density: F 4 TCNQ on Cu vs. Ag metallic character extended Graz, Professor 11/19/2008 Horst Cerjak, Help me understanding the effect of organic acceptor molecules on coinage metals 34
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