ChemPhysChem

Cover image for Vol. 10 Issue 2

February 2, 2009

Volume 10, Issue 2

Pages 305–467

  1. Cover Picture

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    1. Cover Picture: Critical Size for O2 Dissociation by Au Nanoparticles (ChemPhysChem 2/2009) (page 305)

      Alberto Roldán, Silvia González, Josep Manel Ricart and Francesc Illas

      Version of Record online: 26 JAN 2009 | DOI: 10.1002/cphc.200990004

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      The cover picture shows the results of a systematic density functional theory study of the intrinsic reactivity of unsupported Au nanoparticles towards molecular oxygen dissociation. The top part of the image evidences the prediction that small nanoparticles such as Au25 and Au38 are able to dissociate O2 through a small energy barrier. The middle part and bottom part of the image show the different behaviour of larger nanoparticles and of extended Au surfaces where impinging O2 molecules are likely to desorb. These results by F. Illas et al. (page 348) provide an explanation to recent findings (Turner et al. Nature, 2008, 454, 981) indicating that Au nanoparticles derived from Au55 are able to selectively oxidize styrene directly from dioxygen.

  2. Graphical Abstract

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  3. News

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  4. Minireview

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    1. Nanostructured Vanadium Oxide Model Catalysts for Selective Oxidation Reactions (pages 319–326)

      Christian Hess

      Version of Record online: 9 JAN 2009 | DOI: 10.1002/cphc.200800585

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      Controlled synthesis based on spectroscopic characterization, structure, and catalytic performance of mesoporous silica SBA-15-supported vanadium oxide model catalysts (see TEM image) are reviewed. The effect of water on the structure and dispersion of highly dispersed vanadium oxide is discussed in the light of recent results in multiple in situ spectroscopy.

  5. Highlight

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    1. How Does Your MOF Grow? (pages 327–329)

      Russell E. Morris

      Version of Record online: 19 DEC 2008 | DOI: 10.1002/cphc.200800642

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      Metal–organic frameworks (MOFs) are one of the most important classes of material in current chemistry. One open question is what is the mechanism of their crystal growth? In situ atomic force microscopy (see image) can be used to look at the surface of crystals as they grow, revealing a number of interesting features and giving clues to the molecular species that are important in the growth mechanism.

  6. Communications

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    1. Heterogeneous Photochemistry Relevant to the Troposphere: H2O2 Production during the Photochemical Reduction of NO2 to HONO on UV-Illuminated TiO2 Surfaces (pages 331–333)

      Simon K. Beaumont, R. Joel Gustafsson and Richard M. Lambert

      Version of Record online: 19 DEC 2008 | DOI: 10.1002/cphc.200800613

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      Bleached out: The detection of an oxidized co-product, hydrogen peroxide, during an important tropospheric reaction, combined with the detection of photoaccelerated surface nitrate formation (a competing pathway), allows a likely mechanism to be proposed (see figure) which explains previously observed experimental stoichiometries.

    2. Antiferromagnetic Ground State of a C60-Covered Si(001) Surface (pages 334–336)

      Ji Young Lee, Jun-Hyung Cho and Myung Ho Kang

      Version of Record online: 23 DEC 2008 | DOI: 10.1002/cphc.200800605

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      Modeling magnetism: The antiferromagnetic ground state of the C60/Si(001)-c(4×4) surface is predicted by means of density functional theory calculations. Two adjacent dangling bonds (DBs) generated by the adsorption of C60 are antiferromagnetically coupled with each other. This study demonstrates that magnetic Si surfaces can be prepared by engineering single Si DBs with unpaired electrons.

    3. Vaporisation of a Dicationic Ionic Liquid (pages 337–340)

      Kevin R. J. Lovelock, Alexey Deyko, Jo-Anne Corfield, Peter N. Gooden, Peter Licence and Robert G. Jones

      Version of Record online: 9 DEC 2008 | DOI: 10.1002/cphc.200800690

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      Highest heat of vaporization yet: The dicationic ionic liquid [C3(C1Im)2][Tf2N]2 evaporates as a neutral ion triplet. These neutral ion triplets can then be ionised to form singly and doubly charged ions. The mass spectrum exhibits the dication attached to one remaining anion, and the naked dication itself (see picture).

    4. Molecular Orbital Interpretation of Magic Clusters with Non-Magic Numbers (pages 341–343)

      Hyemi Kim, Jaehoon Jung and Young-Kyu Han

      Version of Record online: 12 NOV 2008 | DOI: 10.1002/cphc.200800549

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      Why are they magical? Mixed-metal clusters have very different electronic properties from simple metal clusters. The large MO splitting and reordering of Al clusters by Cs doping render the jellium description invalid and are responsible for the magic nature of the highly symmetric Al12Cs and Al11Cs2 clusters (see picture).

    5. Triple-Resonance Coherent Anti-Stokes Raman Scattering Microspectroscopy (pages 344–347)

      Wei Min, Sijia Lu, Gary R. Holtom and X. Sunney Xie

      Version of Record online: 29 DEC 2008 | DOI: 10.1002/cphc.200800502

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      Fluorescence-free microscopy: A new nonlinear optical microspectroscopy technique, femtosecond (fs) triple-resonance coherent anti-Stokes Raman scattering, in which the amplitude and phase of input fs laser pulses are optimally shaped to be in triple resonance with the molecular electronic and vibrational transitions, generates a coherent nonlinear signal beam at a new color with a highest possible efficiency (see figure).

    6. Critical Size for O2 Dissociation by Au Nanoparticles (pages 348–351)

      Alberto Roldán, Silvia González, Josep Manel Ricart and Francesc Illas

      Version of Record online: 30 DEC 2008 | DOI: 10.1002/cphc.200800702

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      Density functional theory calculations predict that the presence of low-coordination Au atoms is not enough to dissociate O2, that there is a common pathway for O2 dissociation on Au nanoparticles and that there is critical size for Au nanoparticles to dissociate O2 (see figure).

    7. Hydrogen Molecules Trapped in Interstitial Host Channels of α-Hydroquinone (pages 352–355)

      Ji-Ho Yoon, Yun-Je Lee, Jeasung Park, Taro Kawamura, Yoshitaka Yamamoto, Takeshi Komai, Satoshi Takeya, Sang Sup Han, Jong-Won Lee and Yongjae Lee

      Version of Record online: 9 DEC 2008 | DOI: 10.1002/cphc.200800678

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      Easy come, easy go: Hydroquinone forms a channel structure of cages with hydrogen-bonded hexagons. These may provide an ideal route for the fast inclusion and facile release of hydrogen molecules (see figure), which can lead to reversible hydrogen storage under mild conditions.

  7. Articles

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    1. Photoactive Branched and Linear Surface Architectures for Functional and Patterned Immobilization of Proteins and Cells onto Surfaces: A Comparative Study (pages 357–369)

      Petra Stegmaier and Aránzazu del Campo

      Version of Record online: 9 DEC 2008 | DOI: 10.1002/cphc.200800434

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      Molecular architecture affects the properties of surface layers. Photosensitive silanes with branched architectures allow patterning and coupling of proteins and cells on surfaces while maintaining their biofunctional state. Attachment can be directed to the activated regions of irradiated substrates with high selectivity (see image of mouse fibroblasts).

    2. Electrochemical Preparation and Delivery of Melanin–Iron Covered Gold Nanoparticles (pages 370–373)

      Doris Grumelli, Carolina Vericat, Guillermo Benítez, José M. Ramallo-López, Lisandro Giovanetti, Félix Requejo, M. Sergio Moreno, Alejandro González Orive, Alberto Hernández Creus and Roberto C. Salvarezza

      Version of Record online: 15 DEC 2008 | DOI: 10.1002/cphc.200800726

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      Attractive combination: Biopolymer-modified nanoparticles which combine magnetic properties with biocompatibility are prepared and delivered following a three-step strategy (see figure): i) Adsorption of thiol-capped metal nanoparticles on graphite, ii) electrochemical modification, iii) potential-induced delivery of the modified nanoparticles to the electrolyte.

    3. Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles (pages 374–383)

      Konstantinos D. Vogiatzis, Andreas Mavrandonakis, Wim Klopper and George E. Froudakis

      Version of Record online: 9 JAN 2009 | DOI: 10.1002/cphc.200800583

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      In the garden of dispersion: High-accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries between CO2 and heteroaromatic molecules containing nitrogen (see figure). Dispersion forces play a key role in the stabilization of the dimer, because correlation effects represent about 50 % of the total interaction energy.

    4. Ultrafast Photoinduced Processes in Alizarin-Sensitized Metal Oxide Mesoporous Films (pages 384–391)

      Lars Dworak, Victor V. Matylitsky and Josef Wachtveitl

      Version of Record online: 9 JAN 2009 | DOI: 10.1002/cphc.200800533

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      Close to the edge: Photoexcitation of alizarin coupled to the surface of mesoporous TiO2 films leads to ultrafast electron transfer to the TiO2 conduction band (see picture). Complex kinetics after photoexcitation depend on the excitation energy, and indicate a position of the alizarin excited state close to the TiO2 conduction band edge, where the density of acceptor states is reduced.

    5. Direct Visualization of the Chemical Mechanism in SERRS of 4-Aminothiophenol/Metal Complexes and Metal/4-Aminothiophenol/Metal Junctions (pages 392–399)

      Mengtao Sun and Hongxing Xu 

      Version of Record online: 12 DEC 2008 | DOI: 10.1002/cphc.200800596

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      Direct visualization of photoinduced tunneling charge transfer (TCT) in an Au5/para-aminothiophenol (PATP)/Ag6 junction in which Au and Ag clusters form the first and second layer, respectively, is provided by the charge difference density (see picture; green and red stand for holes and electrons, respectively).

    6. A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase (pages 400–410)

      Fanny Masson, Teodoro Laino, Ursula Rothlisberger and Jürg Hutter

      Version of Record online: 17 DEC 2008 | DOI: 10.1002/cphc.200800624

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      On the mend: The repair reaction of the thymine dimer by DNA photolyase (see picture) is studied by hybrid quantum mechanical/molecular mechanical dynamics simulations based on the X-ray structure of the enzyme–DNA complex. The dynamics of splitting of the thymine dimer radical anion within the DNA photolyase active site is characterized. The model includes the protein environment.

    7. Photocatalytic Oxidation of CO on TiO2: Chemisorption of O2, CO, and H2 (pages 411–419)

      Wenxin Dai, Xun Chen, Xiangping Zheng, Zhengxin Ding, Xuxu Wang, Ping Liu and Xianzhi Fu

      Version of Record online: 19 NOV 2008 | DOI: 10.1002/cphc.200800465

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      On the surface: Adsorption of O2 at the surface oxygen vacancy (SOV) sites of TiO2 reconstructs the lattice oxygen (healing SOVs), resulting in a decrease of the photocatalytic activity of oxidizing CO over vacuum-pretreated TiO2 with increasing temperature (see scheme). Adsorption of H2 produces new SOVs at the TiO2 surface and stabilizes the photocatalytic activity.

    8. Limiting Current in a Flowing-Electrolyte-Type Droplet Cell (pages 420–426)

      Koji Fushimi, Shunsuke Yamamoto, Hidetaka Konno and Hiroki Habazaki

      Version of Record online: 17 DEC 2008 | DOI: 10.1002/cphc.200800619

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      To the limit: Electrolyte flow accelerates the mass-transfer process in a droplet cell (see picture). The limiting current in the cell is expressed as a sum of hydrodynamic and stagnant terms. The current derived from the latter term indicates that convective mass transfer in the cell would be changed dramatically at a significantly small volumetric flow rate.

    9. Computational Investigation of Hydrogen Adsorption by Alkali-Metal-Doped Organic Molecules: Role of Aromaticity (pages 427–435)

      Kancharlapally Srinivasu, Kuttay R. S. Chandrakumar and Swapan K. Ghosh

      Version of Record online: 15 DEC 2008 | DOI: 10.1002/cphc.200800520

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      Hydrogen storage: Simple organic molecular systems (CnHn, n=4, 5, 6, 8) are proposed for hydrogen storage purposes based on the concept of aromaticity. The adsorption of hydrogen is attributed to pronounced charge transfer from the sodium atom (green, see picture) to the organic systems and the electrostatic interaction between the ion and hydrogen molecules.

    10. Direct Electrodeposition of Porous Gold Nanowire Arrays for Biosensing Applications (pages 436–441)

      Xinyi Zhang, Dan Li, Laure Bourgeois, Huanting Wang and Paul A. Webley

      Version of Record online: 26 NOV 2008 | DOI: 10.1002/cphc.200800538

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      Nanochannel alumina templates are used as templates for fabrication of porous gold nanowire arrays by a direct electrodeposition method. After modification with glucose oxidase, a porous gold nanowire-array electrode is shown to be an excellent electrochemical biosensor for the detection of glucose. The picture shows an SEM image of a nanowire array after removal of the alumina template by acid dissolution.

    11. Band-gap Modification in a Nanoscale Region of Polyethylene by Fast Electrons (pages 442–447)

      Hansoo Kim

      Version of Record online: 29 DEC 2008 | DOI: 10.1002/cphc.200800618

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      Drastic change: A nanoscale spot of polyethylene (PE) can change its electrical properties dramatically after exposure to fast electrons—from a representative insulator, via a semiconductor, to a hopping conductor (see picture). These modifications of the chemical and energy-band structures of PE are extremely localized, thus opening a new way to use this conventional polymer in nanotechnology.

    12. Photodynamics of a PV Trimer in High-Viscosity Solvents and in PMMA Films: A New Insight into Energy Transfer versus Conformational Relaxation in Conjugated Polymers (pages 448–454)

      Roberto E. Di Paolo, Hugh D. Burrows, Jorge Morgado and António L. Maçanita

      Version of Record online: 19 DEC 2008 | DOI: 10.1002/cphc.200800554

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      Non-Stokes–Einstein relaxation: The rate constant of conformational relaxation of a phenylenevinylene trimer (see picture) in different solvents is proportional to ηα, with α values decreasing from close to unity (low viscosity) to zero at sufficiently high solvent viscosity. This behaviour is attributed to the flexible methylbutyl side chains of the trimer, which partially screen the solvent friction.

    13. Electrochemical Study of Dialcarb “Distillable” Room-Temperature Ionic Liquids (pages 455–461)

      Huan Wang , Chuan Zhao , Anand I. Bhatt , Douglas R. MacFarlane, Jia-Xing Lu and Alan M. Bond 

      Version of Record online: 17 DEC 2008 | DOI: 10.1002/cphc.200800574

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      Electrode-dependent potential windows (see picture, GC=glassy carbon) are determined for five dialkylammonium carbamate (dialcarb) room-temperature ionic liquids in a systematic study of their physical and electrochemical properties. The viscosity and conductivity of the dialcarb ionic liquids, which are “distillable” at low temperature, are comparable to those of some conventional room-temperature ionic liquids.

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      Version of Record online: 26 JAN 2009 | DOI: 10.1002/cphc.200990007

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