Surface and Interface Science at the Atomic Scale 2006 Program Meeting Airlie Conference Center Warrenton, Virginia October 29 - November 1, 2006 Division of Materials Sciences and Engineering Cover Top left: A SrTiO3 bicrystal grain boundary intersecting the (100) surface which is in a R5xR5 reconstruction (see enlargement). The surface potential at the boundary is imaged directly with scanning surface potential microscopy. [courtesy Dawn Bonnell, U. Penn.] Top right: Atomic resolution Z-contrast image of a Si3N4 grain, oriented along the [0001] zone axis, with a hexagonal edge showing the interface with Lu2O3. Si, N and Lu atoms are shown schematically in white, gray and blue circles, respectively. [courtesy N. D. Browning, UC Davis and LLNL, J.-C. Idrobo, ORNL and Vanderbilt, and A. Ziegler, Max-Planck Institute for Biochemistry] Center left: The circular quantum corral and the linear electron resonator are built using individual silver atoms extracted locally with a scanning tunneling microscope tip manipulation on a Ag(111) surface at liquid helium temperatures. The circular corral is used for the investigations of detailed atom movement mechanisms during single atom manipulation. The linear electron resonator is used for the transport of sexiphenyl molecules. Here, the two sexiphenyl molecules are positioned at the left end of the resonator to shoot them toward two target atoms located at the right end using scanning tunneling microscope tip. [Courtesy: Saw-Wai Hla, Ohio University] Center right: Structure of a catalytic Ti-Al surface complex predicted by first-principles theory to be highly active in the dissociative chemisorption of molecular hydrogen (H2), a key step in hydrogen storage reactions. Shown in light and dark blue is the highest occupied molecular orbital (HOMO) of the Ti-Al surface/hydrogen system in its final structure after H2 adsorption and spontaneous dissociation of the H-H bond. [Courtesy Peter Sutter, BNL] Bottom: Atomistic simulation of a tilt grain boundary in gold. The atomic steps possess dislocation content that accommodates coherency strains across the interface. Because the coherency strain controls the step spacing, the boundary inclination is coupled to the mechanism of strain relief. [courtesy Doug Medlin, SNL] This document was produced under contract number DE-AC05-06OR23100 between the U.S. Department of Energy and Oak Ridge Associated Universities. Foreword This volume highlights the scientific content of the 2006 Program Meeting on Surface and Interface Science at the Atomic Scale (SISAS) sponsored by the Division of Materials Sciences and Engineering (DMS&E) in the Office of Basic Energy Sciences (BES) of the U. S. Department of Energy (DOE). This is the first Program Meeting based on the SISAS research theme and will highlight the atomic-scale microscopy and spectroscopy studies of surfaces and interfaces in combination with theory. Electron microscopy and scanning probe microscopy are the main techniques emphasized in the Structure and Composition of Materials core research activity (CRA) for the fundamental understanding of atomic, electronic, and magnetic structures of materials. Integrated theory and experiment are needed in understanding these complex structures. While the majority of the principal investigators (PIs) at this meeting are from the Structure and Composition of Materials CRA, this meeting is broadly participated by PIs from several DMS&E research program areas including Experimental Condensed Matter Physics, Physical Behavior of Materials, X-Ray and Neutron Scattering, Materials Chemistry and Synthesis and Processing Science. The 2006 meeting is organized around the following research topics as reflected in the agenda: atomistic structure and processes at surfaces and interfaces, complex oxides and alloys, grain boundaries, defects, nanostructured materials, and new directions in probing local phenomena by electron microscopy and scanning probe microscopy. The purpose of this Program Meeting is to bring together researchers funded by BES in this important research area, to facilitate the exchange of new results and research highlights, to foster new ideas and collaborations among the participants, and to identify needs of the research community. The meeting will also help DMS&E in assessing the state of the program, charting future directions and identifying programmatic needs. Since this is the inaugural program meeting in this area, feedback from the participants will be greatly appreciated. I gratefully acknowledge the contributions of all meeting participants for their investment of time and for their willingness to share their ideas and research results. The dedicated efforts of the Meeting Chairs, Dawn Bonnell and Steve Pennycook, in organizing the meeting are sincerely appreciated. Thanks also go to Pete Tortorelli for assembling the book of abstracts, and to Sophia Kitts from the Oak Ridge Institute of Science and Education and Christie Ashton from DMS&E for taking care of the logistical aspects of the meeting. Jane G. Zhu Division of Materials Sciences and Engineering Office of Basic Energy Sciences Office of Science U.S. Department of Energy i U. S. Dept of Energy Office of Basic Energy Sciences First DMS&E Program Meeting on Surface and Interface Science at the Atomic Scale October 29 – November 1, 2006 Sunday, October 29 3:00 – 6:00 pm Registration 5:00 – 6:00 pm Reception (No Host) 6:00 – 7:00 pm Dinner ***** ***** 7:30 pm Welcome and Introductory Remarks Jane Zhu Program Manager, Structure and Composition of Materials 7:35 pm Welcome and Overview of DMSE programs Harriet Kung Director, Division of Materials Science and Engineering Invited Talks Chair: Steve Pennycook, ORNL 8:00 – 8:30 pm George Crabtree, ANL Science and Materials for Energy: Challenges and Opportunities 8:30 -- 9:10 pm Manfred Rühle, MPI Future Directions in Electron Microscopy 9:10 – 9:50 pm Flemming Besenbacher, University of Aarhus Frontiers in Scanning Probe Microscopy Monday, October 30 7:00 – 8:00 a.m. Breakfast Session I Atomistic Structure and Processes at Surfaces Chair: Dawn Bonnell, U. Penn 8:30 – 9:00 am Norman Bartelt, SNL Kinetic Pathways to Nanoscale Self Assembly on Surfaces iii 9:00 -- 9:30 am Miquel Salmeron, LBNL Atomic Scale Mechanical and Chemical Properties of Surface 9:30 – 10:00 pm Laurence Marks, Northwestern Combined Experimental and Theoretical Studies of Oxide Surfaces 10:00 – 10:30 am Break ***** ***** Session II Complex Oxides Chair: Ward Plummer, ORNL/UTK 10:30 – 11:00 am Sergei Kalinin, ORNL Interaction of Order Parameters and Energy Dissipation in Strongly Correlated Oxides 11:00 – 11:30 am J.C. Séamus Davis, Cornell Atomic Scale Visualization of Complex Electronic Quantum Matter in Transition Metal Oxides 11:30 – 12:00 Noon Aharon Kapitulnik, Stanford Local Studies of Correlated Electron Materials 12:00 Noon –1:00 pm Lunch ***** ***** 1:00 – 4:00 pm Time for Interactions & Discussions 4:00 – 6:00 pm Poster Session I 6:00 – 7:00 pm Dinner ***** ***** Session III Surfaces and SPM Chair: Jim Horwitz, DOE 7:00 – 7:30 pm Michael Tringides, Ames Understanding and Controlling the Self-Organization of Nanostructures 7:30 -- 8:00 pm Raffi Budakian, UIUC Three-Dimensional Sub-Surface Imaging of Single Spins Using Magnetic Resonance Force Microscopy 8:00 – 8:30 pm Lian Li, UWM Toward the Realization of Room Temperature Ferromagnetic Semiconductors: A Spin- Polarized STM study iv 8:30 – 9:00 pm Lukas Novotny, U. Rochester Near-Field Raman Spectroscopy of Carbon Nanotubes 9:00 – 11:00 pm Continuation of Poster Session I Tuesday, October 31 7:00 – 8:00 a.m. Breakfast Session IV Grain Boundaries, Defects and Interfaces Chair: Uli Dahmen, LBNL 8:15 – 8:45 am Yimei Zhu, BNL Understanding the Electronic and Magnetic Structure of Advanced Materials 8:45 – 9:15 am Amanda Petford-Long, ANL The Role of Interface Chemistry and Structure on Properties of Oxide Thin Film Heterostructures 9:15 – 9:45 am Nigel Browning, UC Davis Materials Properties at Internal Interfaces: Fundamental Atomic Issues 9:45 – 10:15 am ***** Break ***** Session IV –continued Chair: Vasek Vitek, U. Penn 10:15 – 10:45 am Wai-Yim Ching, U. Missouri Electronic Structure and Properties of Complex Ceramics and Their Microstructures 10:45 – 11:15 am Emmanuelle Marquis, SNL Finite Size Effects on Grain Boundary Structures and Precipitation Composition 11:15 – 11:45 am Mark Asta, UC Davis Computational Investigations of Crystal-Melt Interfaces in Metals and Alloys 11:45 – 12:00 Noon Tof Carim, DOE BES Scientific User Facilities for Investigating the Structure and Composition of Materials 12:00 Noon –1:00 pm Lunch ***** ***** v 1:00 – 4:00 pm Time for Interactions & Discussions 4:00 – 6:00 pm Poster Session II 6:00 – 7:00 pm Dinner ***** ***** Session V Nanostructured materials 7:00 – 7:30 pm Susanne Stemmer, UCSB Microstructural Origins of the Dielectric Behavior of Ferroelectric Thin Films 7:30 -- 8:00 pm Martha McCartney, ASU Nanoscale Imaging of Electrostatic and Magnetic Fields 8:00 – 8:30 pm Jim Zuo, UIUC Quantitative Electron Nanocrystallography 8:30 – 9:00 pm Kit Bowen, JHU Toward the Development of Cluster-Based Materials 9:00 – 11:00 pm Continuation of Poster Session II Wednesday, NOVEMBER 1 7:00 – 8:00 am Breakfast Session VI New Directions in Probing Local Phenomena Chair: Jane Zhu, DOE 8:15 – 8:45 am Geoffrey Campbell, LLNL Complex Transient Events in Materials Studied with Nanosecond Electron Microscopy 8:45 – 9:15 am Chong-Yu Ruan, MSU Ultrafast Dynamics at Nano-Interfaces 9:15 – 9:45