Step 3. Molecular junction between Au electrodes Current-Voltage (I-V) Characteristics Periodic QM (DFT) with surface Green’s function formalism Au I V.

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Step 3. Molecular junction between Au electrodes Current-Voltage (I-V) Characteristics Periodic QM (DFT) with surface Green’s function formalism Au I V Kim, Jang, YHJ, Goddard III, Phys. Rev. Lett., 95, (2005)

Density-functional theory (Hohenberg-Kohn-Sham) T(E,V) broadening self-energy   1 m 2 Non-Eqm. Green’s ftn. Formalism (Fisher-Lee) Ballistic transport theory (Landauer, Buttiker) “Extended molecule” + separate bulk electrode calc. -> H, S Calculated with SeqQuest p eriodic DFT code (Peter Schultz, Sandia) I-V : DFT + Green’s Function + Landauer formalism

Au V=0 0(E F ) V Au Small V Au V Large V I=0 I0I0

(TTF)(CBPQT)(PF 6 ) 4  (DNP) (TTF)  (DNP)(CBPQT)(PF 6 ) 4 No HOMO level close to E F TTF HOMO level close to E F Implication of QM to switching mechanism (TTF)  (DNP) “finger only” Au TTFDNPAuTTFDNP Au Au TTFDNP AuTTFDNP Au [2]rotaxane [2]catenane CBPQT

Au TTFTTF+CBPQTDNPDNP+CBPQT 1.5 nm Key components between Au(111) slabs Rotaxane ~ Catenane ~ sum-up of components

E  E F (eV) TTF+CBPQTTTF T (E) DNPDNP+CBPQT T (E) E  E F (eV) Transmission within the energy window Switch OFF TTFTTF+CBPQTDNPDNP+CBPQT Switch ON

Model junction: [2]Catenane between Au(111) slabs Folded rotaxane ~ Catenane “Green” state “Red” state

(TTF):(DNP)(CBPQT)(PF 6 ) 4 (TTF)(CBPQT)(PF 6 ) 4 :(DNP) 1.8 nm 1.8 nm ON OFF Model:  -stacked components between Au(111) 0.2 – 0.3 V (choice in experiments) Switch ON Switch OFF ON/OFF ratio ~ 5 (agreement with experiments)

Summary (1) Electronic structure of key components: QM  Role of the ring 1: provide low-lying LUMO  Role of the ring 2: stabilize energy level of station   -orbitals dominant around HOMO-LUMO (2) SAM packing on Au(111): MD simulation  Coverage-dependent conformation (3) I-V Calculation: periodic QM + Green’s function formalism Au(111)  Model catenane/fully-folded-rotaxane  Au(111) (2) MD (1) QM(3) Periodic QM + I-V