Focus Session: Computational Nanoscience III: Ferroelectrics, Surfaces, and Water

Presentations

• Properties of Ferroelectric Nanostructures

  COFFEE_KLATCH · Invited

  March 11, 2008, 7:00 AM – March 11, 2008, 7:36 AM

  Authors

  • Inna Ponomareva

    • Physics Department, University of Arkansas

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• Internal electric field effects in ferroelectric nanostructures

  ORAL

  March 11, 2008, 7:36 AM – March 11, 2008, 7:48 AM

  Authors

  • Byounghak Lee

    • Lawrence Berkeley National Lab

  • Zhengji Zhao

    • Lawrence Berkeley National Lab

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

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• Nanowettability by saline solutions in electric field

  ORAL

  March 11, 2008, 7:48 AM – March 11, 2008, 8:00 AM

  Authors

  • Alenka Luzar

    • Department of Chemistry, Virginia Commonwealth University (VCU), 1001 West Main Street, Richmond, VA 23284-2006

  • C.D. Daub

    • Department of Chemistry, VCU

  • D. Bratko

    • Department of Chemistry, VCU

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• Electric Field Control of Structure, Dimensionality and Reactivity of Gold Nanoclusters Supported on Thin Films of MgO/Ag(100)

  ORAL

  March 11, 2008, 8:00 AM – March 11, 2008, 8:12 AM

  Authors

  • Bokwon Yoon

    • Georgia Institute of Technology

  • Uzi Landman

    • School of Physics, Georgia Institute of Technology
    • Georgia Institute of Technology
    • School of Physics, Georgia Inst. of Technology
    • School Of Physics, Georgia Institute of Technology

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• Adsorption of water on anatase TiO$_2$ nanoparticles: the role of a wire of undercoordinated Ti sites.

  ORAL

  March 11, 2008, 8:12 AM – March 11, 2008, 8:24 AM

  Authors

  • M. Posternak

  • A. Baldereschi

    • EPF-Lausanne, Switzerland

  • B. Delley

    • Paul Scherrer Institut, Switzerland

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• Characterization of Anatase Nanoparticles Using Tight Bonding DFT Simulation

  ORAL

  March 11, 2008, 8:24 AM – March 11, 2008, 8:36 AM

  Authors

  • Hong Wang

    • Department of Physics, West Virginia University

  • Ning Ma

    • Department of Physics, West Virginia University

  • Hao Wang

    • Department of Physics, West Virginia University

  • James P. Lewis

    • Department of Physics, West Virginia University

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• Single oxide overlayers grown on top of another oxide: Their stability, interaction with metal nanoparticles, and contribution to catalytic activity

  ORAL

  March 11, 2008, 8:36 AM – March 11, 2008, 8:48 AM

  Authors

  • Sergey Rashkeev

    • Idaho National Lab
    • Idaho National Laboratory

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• Role of hydrogen on catalytic reduction of nitric oxide on selected transition metal surfaces

  ORAL

  March 11, 2008, 8:48 AM – March 11, 2008, 9:00 AM

  Authors

  • Faisal Mehmood

  • Anand U. Nilekar

    • University of Wisconsin-Madison

  • Manos Mavrikakis

    • University of Wisconsin-Madison

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• First-principles study of surface stresses induced by target-receptor interactions on a cantilever sensor

  ORAL

  March 11, 2008, 9:00 AM – March 11, 2008, 9:12 AM

  Authors

  • Varadharajan Srinivasan

    • Computational Nanoscience Group, Univ. of California, Berkeley

  • Giancarlo Cicero

    • Politecnico of Torino, Torino, Italy
    • Politecnico of Torino, Torino, Italy; CNR-IMEM, Parma, Italy
    • Dept. of Physics, Polytechnic of Torino

  • Jeffrey C. Grossman

    • University of California-Berkeley
    • COINS, University of California, Berkeley
    • University of California, Berkeley
    • Computational Nanoscience Group

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• Atomic motion and electronic structure of alkanethiol monolayer covered gold surfaces

  ORAL

  March 11, 2008, 9:12 AM – March 11, 2008, 9:24 AM

  Authors

  • Sabri Alkis

    • University of Florida

  • Hai-Ping Cheng

    • University of Florida

  • Jeffrey Krause

    • University of Florida

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• Comparison between GGA+U and LSDA-GGA on CuN/Cu(100)

  ORAL

  March 11, 2008, 9:24 AM – March 11, 2008, 9:36 AM

  Authors

  • Pushpa Raghani

    • CPN, Stanford University, CA

  • Chiung-Yuan Lin

    • IBM Almaden Research Center
    • IBM Almaden Research Center, CA, USA
    • National Chaio Tung University, Taiwan

  • Chiung-Yuan Lin

    • IBM Almaden Research Center
    • IBM Almaden Research Center, CA, USA
    • National Chaio Tung University, Taiwan

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• Formation and reactions of hydronium species in silica

  ORAL

  March 11, 2008, 9:36 AM – March 11, 2008, 9:48 AM

  Authors

  • I.G. Batyrev

    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235

  • L. Tsetseris

    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235
    • Aristotle University of Thessaloniki, Greece, and Vanderbilt University
    • Aristotle University of Thessaloniki, Thessaloniki, Greece

  • S. T. Pantelides

    • Vanderbilt University
    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235
    • Vanderbilt University and Oak Ridge National Laboratory
    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, and MSTD, Oak Ridge National Laboratory, Oak Ridge, TN 37831
    • Vanderbilt University, Nashville, TN

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• Hydrogen Bonds and the Vibrational Modes of Water at Interfaces: ab-initio Molecular Dynamics meets Neutron Scattering

  ORAL

  March 11, 2008, 9:48 AM – March 11, 2008, 10:00 AM

  Authors

  • Nitin Kumar

    • Department of Physics, Penn State University

  • Sanghamitra Neogi

    • Department of Physics, The Pennsylvania State University
    • Department of Physics, Penn State University

  • P.R.C. Kent

    • Oak Ridge National Laboratory

  • Andrei Bandura

    • Saint Petersburg State University

  • James Kubicki

    • Department of Geosciences, Penn State University

  • David Wesolowski

    • Oak Ridge National Laboratory

  • Jorge Sofo

    • Department of Physics, Penn State University

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