Hindered rotation of a copper phthalocyanine molecule on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:math>: Experiments and molecular mechanics calculations

Fendrich, M.; Wagner, Thorsten; Stöhr, Meike; Möller, R.

doi:10.1103/physrevb.73.115433

Cited by 43 publications

(27 citation statements)

References 19 publications

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“…The capability of empirical potentials has been shown for several molecular systems. [31][32][33][34] In particular, similar calculations could elucidate the experimental data for a very similar system, PTCDA on KCl͑001͒. 16 The minimization of the electrostatic energy is assumed to be responsible for the ordering in other systems of organic molecules with strong partial charges on alkali halide substrates.…”

Section: Calculationsmentioning

confidence: 97%

N , N ′ -dimethylperylene-3,4,9,10-bis(dicarboximide) on alkali halide (001) surfaces

Fendrich

Lange

Weiss

et al. 2009

Journal of Applied Physics

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The growth of N,N′-dimethylperylene-3,4,9,10-bis(dicarboximide) (DiMe-PTCDI) on KBr(001) and NaCl(001) surfaces has been studied. Experimental results have been achieved using frequency modulation atomic force microscopy at room temperature under ultrahigh vacuum conditions. On both substrates, DiMe-PTCDI forms molecular wires with a width of 10nm, typically, and a length of up to 600nm at low coverages. All wires grow along either the [110] direction (or [11¯0] direction, respectively) of the alkali halide (001) substrates. There is no wetting layer of molecules: atomic resolution of the substrates can be achieved between the wires. The wires are mobile on KBr but substantially more stable on NaCl. A p(2×2) superstructure in a brickwall arrangement on the ionic crystal surfaces is proposed based on electrostatic considerations. Calculations and Monte Carlo simulations using empirical potentials reveal possible growth mechanisms for molecules within the first layer for both substrates, also showing a significantly higher binding energy for NaCl(001). For KBr, the p(2×2) superstructure is confirmed by the simulations; for NaCl, a less dense, incommensurate superstructure is predicted.

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Section: Calculationsmentioning

confidence: 97%

N , N ′ -dimethylperylene-3,4,9,10-bis(dicarboximide) on alkali halide (001) surfaces

Fendrich

Lange

Weiss

et al. 2009

Journal of Applied Physics

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“…32 We assume that the organic molecules are randomly generated in the gas phase at a distance Ͼ2000a from the substrate. The molecule then diffuses along the solid surface, moving from unoccupied site i to j, at a rate…”

Section: Heterojunction Morphologymentioning

confidence: 99%

Photocurrent Generation in Nanostructured Organic Solar Cells

2008

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Photocurrent generation in nanostructured organic solar cells is simulated using a dynamical Monte Carlo model that includes the generation and transport properties of both excitons and free charges. Incorporating both optical and electrical properties, we study the influence of the heterojunction nanostructure (e.g., planar vs bulk junctions) on donor-acceptor organic solar cell efficiencies based on the archetype materials copper phthalocyanine (CuPc) and C(60). Structures considered are planar and planar-mixed heterojunctions, homogeneous and phase-separated donor-acceptor (DA) mixtures, idealized structures composed of DA pillars, and nanocrystalline DA networks. The thickness dependence of absorption, exciton diffusion, and carrier collection efficiencies is studied for different morphologies, yielding results similar to those experimentally observed. The influences of charge mobility and exciton diffusion length are studied, and optimal device thicknesses are proposed for various structures. Simulations show that, with currently available materials, nanocrystalline network solar cells optimize both exciton diffusion and carrier collection, thus providing for highly efficient solar energy conversion. Estimations of achievable energy conversion efficiencies are made for the various nanostructures based on current simulations used in conjunction with experimentally obtained fill factors and open-circuit voltages for conventional small molecular weight materials combinations.

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“…Rotational dynamics of surface-mounted molecules has been studied by several experimental methods that include scanning tunneling microscopy (STM),29–32,38,39 inelastic electron tunneling (IET),40–44 and single-molecule fluorescence imaging 4531,46,47 and molecular mechanics (MM)48,49 computer simulations, quantum-chemical density-functional studies33,50 and fundamental thermodynamic approaches 51,52…”

Section: Introductionmentioning

confidence: 99%

Dynamics of Single-Molecule Rotations on Surfaces that Depend on Symmetry, Interactions, and Molecular Sizes

Akimov

Kolomeisky

2010

J. Phys. Chem. C

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Rotating surface-mounted molecules have attracted attention of many research groups as a way to develop new nanoscale devices and materials. However, mechanisms of motion of these rotors at the single-molecule level are still not well understood. Theoretical and experimental studies on thioether molecular rotors on gold surfaces suggest that the size of the molecules, their flexibility and steric repulsions with the surface are important for dynamics of the system. A complex combination of these factors leads to the observation that the rotation speeds have not been hindered by increasing the length of the alkyl chains. However, experiments on diferrocene derivatives indicated that a significant increase in the rotational barriers for longer molecules. We present here a comprehensive theoretical study that combines molecular dynamics simulations and simple models to investigate what factors influence single-molecule rotations on the surfaces. Our results suggest that rotational dynamics is determined by the size and by the symmetry of the molecules and surfaces, and by interactions with surfaces. Our theoretical predictions are in excellent agreement with current experimental observations.

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Hindered rotation of a copper phthalocyanine molecule onC60: Experiments and molecular mechanics calculations

Cited by 43 publications

References 19 publications

N , N ′ -dimethylperylene-3,4,9,10-bis(dicarboximide) on alkali halide (001) surfaces

N , N ′ -dimethylperylene-3,4,9,10-bis(dicarboximide) on alkali halide (001) surfaces

Photocurrent Generation in Nanostructured Organic Solar Cells

Dynamics of Single-Molecule Rotations on Surfaces that Depend on Symmetry, Interactions, and Molecular Sizes

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