ChemPhysChem

Cover image for Vol. 11 Issue 11

August 2, 2010

Volume 11, Issue 11

Pages 2269–2455

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Cover Picture: Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study (ChemPhysChem 11/2010) (page 2269)

      Monica Kosa, Jin-Chong Tan, Crystal A. Merrill, Matthias Krack, Anthony K. Cheetham and Michele Parrinello

      Article first published online: 23 JUL 2010 | DOI: 10.1002/cphc.201090053

      Thumbnail image of graphical abstract

      The broad field of hybrid framework materials has experienced enormous growth in the past decade, leading to an explosion of scientific papers related to nanoporous metal-organic frameworks (MOFs). By virtue of their combined structural and chemical versatility, this new class of materials offers huge opportunities for creating exciting properties of great technological importance. Nevertheless, the exploration of elastic properties which is crucial for their successful utilization is still in its infancy. On p. 2332, M. Kosa, A. K. Cheetham et al. show how elastic anisotropy along the primary crystallographic orientations can be assessed using experimental and computational methods. They use single-crystal nanoindentation experiments and first-principles DFT calculations to reveal the mechanical behaviour of a novel hybrid framework material that is akin to ZnO. The computational scheme proposed herein avoids the calculation of the full elastic constants tensor which has proven to be problematic for ZnO. The authors gratefully acknowledge Yana Lelcheck for contribution of the front cover artwork.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Inside Cover: Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide (ChemPhysChem 11/2010) (page 2270)

      Guillermo A. Ludueña, Martin Wegner, Lars Bjålie and Daniel Sebastiani

      Article first published online: 23 JUL 2010 | DOI: 10.1002/cphc.201090054

      Thumbnail image of graphical abstract

      Lithium imide is converted into amide upon incorporation of H2. The crystal structure of the imide (left) exhibits considerable structural disorder, as opposed to the well-ordered amide (right). The local structure is characterized by MD simulations and first-principles NMR calculations, as well as solid-state 1H NMR experiments, as described on p. 2353 by D. Sebastiani et al.

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Graphical Abstract: ChemPhysChem 11/2010 (pages 2271–2279)

      Article first published online: 23 JUL 2010 | DOI: 10.1002/cphc.201090055

  4. News

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
  5. Conference Report

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. “Frontiers of Chemistry” in Paris: Celebrating 10 Successful Years of ChemPhysChem and ChemBioChem (pages 2286–2289)

      Kira Welter

      Article first published online: 23 JUL 2010 | DOI: 10.1002/cphc.201000478

      Thumbnail image of graphical abstract

      Ten years of success: The one-day symposium “Frontiers of Chemistry: From Molecules to Systems”, held in Paris on May 21st 2010 (see picture), was a highlight in the 10-year anniversary celebrations of ChemPhysChem and its sister journal ChemBioChem. The meeting offered an excellent platform to discuss the most recent advances and new perspectives in chemistry, physics and biology.

  6. Review

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Quantum-Dot-Sensitized Solar Cells (pages 2290–2304)

      Sven Rühle, Menny Shalom and Arie Zaban

      Article first published online: 14 JUL 2010 | DOI: 10.1002/cphc.201000069

      Thumbnail image of graphical abstract

      Unique features compared to crystalline silicon or thin-film photovoltaics are exhibited by quantum-dot-sensitized solar cells (QDSCs), which are potential building blocks for high-efficiency next-generation photovoltaics. The picture shows a QDSC consisting of electrodes, wide-bandgap semiconductor, QD and electrolyte. Different aspects of QDSCs are reviewed, and directions for future research are proposed.

  7. Highlight

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Aqueous Carbonic Acid (H2CO3) (pages 2305–2309)

      Thomas Loerting and Juergen Bernard

      Article first published online: 15 APR 2010 | DOI: 10.1002/cphc.201000220

      Thumbnail image of graphical abstract

      Rewrite the textbooks! Observation of the species H2CO3 has remained an elusive goal for a long time. The recent real-time observation of formation kinetics of aqueous carbonic acid highlighted herein follows earlier reports of the observation of pure carbonic acid in the gas-phase and in the solid-phase.

  8. Concept

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Fluctuation Transmission Electron Microscopy: Detecting Nanoscale Order in Disordered Structures (pages 2311–2317)

      Bong-Sub Lee, Stephen G. Bishop and John R. Abelson

      Article first published online: 7 JUL 2010 | DOI: 10.1002/cphc.201000153

      Thumbnail image of graphical abstract

      Finding order in disordered materials: A statistical technique known as fluctuation TEM analyzes medium-range structural order in disordered materials, from nanometer-scale nuclei embedded in amorphous solids to micron-scale ordering in non-crystalline polymers (see figure).

  9. Communications

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Role of Low-Coordinated Surface Sites in Olefin Hydrogenation: A Molecular Beam Study on Pd Nanoparticles and Pd(111) (pages 2319–2322)

      Wiebke Ludwig, Aditya Savara, Swetlana Schauermann and Hans-Joachim Freund

      Article first published online: 11 JUN 2010 | DOI: 10.1002/cphc.201000355

      Thumbnail image of graphical abstract

      All is not what it seems: Carbon-modified low-coordinated surface sites on Pd nanoparticles play a crucial role in olefin hydrogenation (see picture), which is ascribed to facilitation of subsurface hydrogen diffusion and formation of the active hydrogen species required for hydrogenation.

    2. Mapping Short Affinity Tags on Bacterial S-Layer with an Antibody (pages 2323–2326)

      Jilin Tang, Andreas Ebner, Bernhard Kraxberger, Helga Badelt-Lichtblau, Hermann J. Gruber, Uwe B. Sleytr, Nicola Ilk and Peter Hinterdorfer

      Article first published online: 13 JUL 2010 | DOI: 10.1002/cphc.201000295

      Thumbnail image of graphical abstract

      Fusion proteins: Simultaneous topography and recognition imaging is applied to map the small affinity tags, Strep-tagII, in the S-layer protein lattice. Using the AFM tip coupled with anti-Strep-tagII as a biosensor, the location of Strep-tagII in the S-layer lattice is indicated by the specific recognition spots with nanoscale lateral resolution (see figure).

    3. Enhanced and Reversible Contact Angle Modulation of Ionic Liquids in Oil and under AC Electric Field (pages 2327–2331)

      Shiguo Zhang, Xiaodong Hu, Chao Qu, Qinghua Zhang, Xiangyuan Ma, Liujin Lu, Xueli Li, Xiaoping Zhang and Youquan Deng

      Article first published online: 16 JUN 2010 | DOI: 10.1002/cphc.201000290

      Thumbnail image of graphical abstract

      Ambience matters: Electrowetting behavior of ionic liquids in oil and under AC electric field shows greatly enhanced and reversible contact angle modulation as compared to that in air or under DC electric field (see picture).

    4. Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study (pages 2332–2336)

      Monica Kosa, Jin-Chong Tan, Crystal A. Merrill, Matthias Krack, Anthony K. Cheetham and Michele Parrinello

      Article first published online: 6 JUL 2010 | DOI: 10.1002/cphc.201000362

      Thumbnail image of graphical abstract

      Elastic anisotropy in hybrids: First-principles DFT calculations and single-crystal nanoindentation experiments reveal the anisotropic mechanical behavior of a novel hybrid framework material that is akin to ZnO (see picture). Possible causes of discrepancies between the existing theories and experiments are discussed.

    5. ZnO Nanorod Arrays by Plasma-Enhanced CVD for Light-Activated Functional Applications (pages 2337–2340)

      Daniela Bekermann, Alberto Gasparotto, Davide Barreca, Anjana Devi, Roland A. Fischer, Marko Kete, Urška Lavrenčič Štangar, Oleg I. Lebedev, Chiara Maccato, Eugenio Tondello and Gustaaf Van Tendeloo

      Article first published online: 16 JUN 2010 | DOI: 10.1002/cphc.201000333

      Thumbnail image of graphical abstract

      Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials.

    6. Photostimulated Reduction Processes in a Titania Hybrid Metal–Organic Framework (pages 2341–2344)

      Aron Walsh and C. Richard A. Catlow

      Article first published online: 30 JUN 2010 | DOI: 10.1002/cphc.201000306

      Thumbnail image of graphical abstract

      Lights, camera, action! A hybrid material derived from TiO2 is found to have remarkable defect chemistry: optical excitations larger than the band gap have sufficient energy to reduce titanium, accompanied by oxygen loss (see figure). New states introduced in the electronic gap are responsible for the material′s photochromicity. The future looks bright for photoactive metal–organic frameworks.

    7. Boron Atoms as Loop Accelerator and Surface Stabilizer in Platelet-Type Carbon Nanofibers (pages 2345–2348)

      Kazunori Fujisawa, Takuya Hasegawa, Daisuke Shimamoto, Hiroyuki Muramatsu, Yong Chae Jung, Takuya Hayashi, Yoong Ahm Kim and Morinobu Endo

      Article first published online: 11 JUN 2010 | DOI: 10.1002/cphc.201000298

      Thumbnail image of graphical abstract

      Quicker with B: Boron atoms accelerate loop formation between energetically active end planes, thus resulting in the formation of structurally and electrochemically stable loop-ended surface in platelet-type carbon nanofibers (see picture). The enhanced crystallinity and electrical conductivity, and the inert loop-ended surface allow boron-doped carbon nanofibers to be used an anode material with high-rate capability.

    8. Ultrafast Photodeposition of Size-Controlled PbS Quantum Dots on TiO2 (pages 2349–2352)

      Yasuaki Jin-nouchi, Tomoki Akita and Hiroaki Tada

      Article first published online: 6 JUL 2010 | DOI: 10.1002/cphc.201000229

      Thumbnail image of graphical abstract

      A surface-modifier-assisted photodeposition technique for directly depositing PbS quantum dots on mesoporous TiO2 nanocrystalline films is developed (see figure). The addition of mercaptoacetic acid (MAA) drastically increases the photodeposition rate and significantly blueshifts the absorption edge. The PbS particle size decreases and the particle size distribution narrows.

  10. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide (pages 2353–2360)

      Guillermo A. Ludueña, Martin Wegner, Lars Bjålie and Daniel Sebastiani

      Article first published online: 22 JUN 2010 | DOI: 10.1002/cphc.201000156

      Thumbnail image of graphical abstract

      Disorderly conduct: The structural picture of LiNH2/Li2NH compounds is critically revised on the atomic scale. The local conformation of these systems is crucial for understanding their microscopic hydrogen uptake and release processes. Path integral molecular dynamics simulations and solid-state 1H NMR spectroscopy indicate local disorder of the lithium sublattice (see picture).

    2. Stability of Gold and Platinum Nanowires on Graphite Edges (pages 2361–2366)

      Germán José Soldano, Paola Quaino, Elizabeth Santos and Wolfgang Schmickler

      Article first published online: 23 JUN 2010 | DOI: 10.1002/cphc.201000208

      Thumbnail image of graphical abstract

      Gold and platinum decor: Graphite steps decorated with metal nanowires promise to be good and relatively cheap catalysts (see figure). The stability and the reactivity of gold and platinum wires are investigated by density functional theory. They exhibit an interesting mixture of localized and delocalized orbitals and gold wires are shown to be more reactive than bulk gold.

    3. Glycosylation Enhances Peptide Hydrophobic Collapse by Impairing Solvation (pages 2367–2374)

      Shanmei Cheng, Scott A. Edwards, Yindi Jiang and Frauke Gräter

      Article first published online: 25 JUN 2010 | DOI: 10.1002/cphc.201000205

      Thumbnail image of graphical abstract

      Sweet solvation: Glycosylation of an unfolded protein chain slows down water dynamics, thereby enhancing the protein's hydrophobic collapse as observe in large-scale explicit solvent molecular dynamics simulations (see picture).

    4. Chemistry of O- and H-Containing Species on the (001) Surface of Anatase TiO2: A DFT Study (pages 2375–2382)

      Akhtar Hussain, Jose Gracia, Ben E. Nieuwenhuys  and J. W. (Hans) Niemantsverdriet

      Article first published online: 23 JUN 2010 | DOI: 10.1002/cphc.201000185

      Thumbnail image of graphical abstract

      Surface chemistry of O2, H2, and H2O, and other O- and H-containing species, on anatase TiO2 (001) (see picture) is investigated by DFT. Adsorption energies of atoms and radicals depend on position and mode of adsorption, and on coverage. Dihydrogen and dioxygen interact weakly with the clean surface, but H2O dissociates spontaneously to give two nonidentical hydroxyl groups.

    5. Effects of Pt Shell Thicknesses on the Atomic Structure of Ru–Pt Core–Shell Nanoparticles for Methanol Electrooxidation Applications (pages 2383–2392)

      Tsan-Yao Chen, Tsang-Lang Lin, Tzy-Jiun Mark Luo, Yongjae Choi and Jyh-Fu Lee

      Article first published online: 2 JUL 2010 | DOI: 10.1002/cphc.200901006

      Thumbnail image of graphical abstract

      Core–shell electrocatalysts comprising a Ru core covered with precisely controlled 1.5–3.6 atomic layers (ALs)-thick Pt atoms are synthesized (see figure). Electrochemical and atomic structural analyses reveal that the predominance of interface strain over the surface is reduced when shell thicknesses are 1.5 atomic layers for MeOH catalytic activity and CO tolerance (IF/IB).

    6. Rapid Prototyping of Low-Loss IR Chalcogenide-Glass Waveguides by Controlled Remelting (pages 2393–2398)

      Christopher J. Rowlands, Lei Su and Stephen R. Elliott

      Article first published online: 7 JUL 2010 | DOI: 10.1002/cphc.201000044

      Thumbnail image of graphical abstract

      Guiding light: A method for fabricating IR-transmitting waveguides, exploits the photosensitivity of arsenic trisulfide glass, using it both as a photoresist and as a waveguiding material. Low optical losses and strong confinement of light (see picture) are achieved by controlled annealing/remelting of the waveguides which minimises waveguide–surrounding medium interface scattering.

    7. On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes (pages 2399–2408)

      Michal Kolář, Karel Berka, Petr Jurečka and Pavel Hobza

      Article first published online: 13 JUL 2010 | DOI: 10.1002/cphc.201000109

      Thumbnail image of graphical abstract

      The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the ab initio reference data. The comparison is made for 194 different geometries of noncovalent complexes with various binding motifs (see picture), at the equilibrium distances as well as at longer distances. Despite the oversimplified form of the empirical force field a surprisingly good agreement is observed, with some exceptions.

    8. Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone (pages 2409–2415)

      Benjamin Pritchard and Jochen Autschbach

      Article first published online: 14 JUL 2010 | DOI: 10.1002/cphc.201000054

      Thumbnail image of graphical abstract

      Exciting times: The circularly polarized luminescence (CPL) of the first electronic excited states of d-camphorquinone and (S,S)-trans-β-hydrindanone is modeled by time-dependent density functional theory. The calculated CPL, absorption, emission (see picture), and circular dichroism spectra agree with experimental spectra in terms of band shape, width, and intensity.

    9. Photoinduced Cation Translocation in a Calix[4]biscrown: Towards a New Type of Light-Driven Molecular Shuttle (pages 2416–2423)

      Bernard Valeur, Isabelle Leray, Liyun Zhao, Vincent Souchon, Rémi Métivier, Pascal Plaza, Christian Ley, Fabien Lacombat and Monique M. Martin

      Article first published online: 6 JUL 2010 | DOI: 10.1002/cphc.201000118

      Thumbnail image of graphical abstract

      Femtosecond transient absorption experiments provide compelling evidence for the phototranslocation of a potassium ion through the tube-shaped cavity of a calix[4]biscrown from one site to the other, in the picosecond timescale, which opens the way to new strategies for very fast light-driven molecular shuttles (see figure).

    10. UV-Dissipation Mechanisms in the Eumelanin Building Block DHICA (pages 2424–2431)

      Annemarie Huijser, Alessandro Pezzella, Jonas K. Hannestad, Lucia Panzella, Alessandra Napolitano, Marco d'Ischia and Villy Sundström

      Article first published online: 22 JUN 2010 | DOI: 10.1002/cphc.201000257

      Thumbnail image of graphical abstract

      Shape mechanics: The two physiologically relevant geometries of dihydroxyindole-2-carboxylic acid are observed to show completely different UV-dissipative mechanisms (see figure). The carboxylate anion solely decays (non-)radiatively, whereas for the neutral state excited-state intramolecular proton transfer plays an important role.

    11. Flexible Magnetic Nanoparticles–Reduced Graphene Oxide Composite Membranes Formed by Self-Assembly in Solution (pages 2432–2437)

      Guoxing Zhu, Yuanjun Liu, Zheng Xu, Tian Jiang, Chi Zhang, Xun Li and Gang Qi

      Article first published online: 22 JUN 2010 | DOI: 10.1002/cphc.201000227

      Thumbnail image of graphical abstract

      Flexible composite membranes: Monodispersed oxide nanocrystals are assembled on both sides of reduced graphene oxide with controllable density. The obtained two-dimensional composite grain membranes (see figure) exhibit considerable mechanical robustness, enhanced dielectric-loss and retain the effects of the magnetic nanoparticles.

    12. Mass Distribution and Diffusion of [1-Butyl-3-methylimidazolium][Y] Ionic Liquids Adsorbed on the Graphite Surface at 300–800 K (pages 2438–2443)

      Qiang Dou , Maolin Sha, Haiying Fu and Guozhong Wu

      Article first published online: 7 JUL 2010 | DOI: 10.1002/cphc.201000198

      Thumbnail image of graphical abstract

      Structure and diffusion behavior of three ionic liquids on graphite is investigated over the temperature range of 300–800 K. The bottom layer of the ionic liquids adjacent to graphite is stable over the investigated temperature range (see picture). Diffusion of the ionic liquid in the bottom layer follows an Arrhenius relation, and the activation barrier increases with decreasing the anion size.

    13. Electronic Properties of Propylamine-Functionalized Single-Walled Carbon Nanotubes (pages 2444–2448)

      Matthias Müller, Reinhard Meinke, Janina Maultzsch, Zois Syrgiannis, Frank Hauke, Áron Pekker, Katalin Kamarás, Andreas Hirsch and Christian Thomsen

      Article first published online: 29 JUN 2010 | DOI: 10.1002/cphc.201000004

      Thumbnail image of graphical abstract

      Structure–property relationships in carbon nanotubes are investigated using optical spectroscopic methods. A direct nucleophilic addition, results in a significant redshift of the optical transitions together with a broadening of the resonance window (see figure). The Raman spectra indicate a reaction diameter dependence and confirm that the nanotube atomic structure is not disturbed.

  11. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Conference Report
    7. Review
    8. Highlight
    9. Concept
    10. Communications
    11. Articles
    12. Preview
    1. You have free access to this content
      Preview: ChemPhysChem 12/2010 (page 2455)

      Article first published online: 23 JUL 2010 | DOI: 10.1002/cphc.201090057

SEARCH

SEARCH BY CITATION