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Annual Progress Report of the Condensed Matter Physics and Chemistry Department 1 January - 31 December 1997

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Annual Progress Report of the Condensed Matter Physics and Chemistry Department 1 January - 31 December 1997 Ris0-R-1O14(EN) Ris0 National Laboratory, Roskilde, Denmark DK9800082 January 1998 Annual Progress Report of the Condensed Matter Physics and Chemistry Department 1 January - 31 December 1997 Edited by M. Nielsen, K. Bechgaard, K.N. Clausen, R. Feidenhans'l and I. Johannsen 29-17 RIS01997 www.risoe.dk Ris0-R-1O14(EN) Annual Progress Report of the Condensed Matter Physics and Chemistry Department 1 January - 31 December 1997 Edited by M. Nielsen, K. Bechgaard, K.N. Clausen, R. Feidenhans'l and I. Johannsen Ris0 National Laboratory, Roskilde, Denmark January 1998 Abstract The Condensed Matter Physics and Chemistry Department is concerned with both fundamental and applied research into the physical and chemical properties of materials. The principal activities in the year 1997 are presented in this progress report. The research in physics is concentrated on neutron and x-ray scattering measurements and the problems studied include two- and three-dimensional structures, magnetic ordering and spin dynamics, superconductivity, phase transitions and nano-scale structures. The research in chemistry includes chemical synthesis and physico-chemical investigation of small molecules and polymers, with emphasis on polymers with new optical properties, block copolymers, surface-modified polymers, and supramolecular structures. Theoretical work related to these problems is undertaken, including Monte Carlo simulations, computer simulation of molecules and polymers and methods of data analysis. The readers are invited to contact the department or the authors of the individual contributions for more detailed information than can be given in this report. The postal address is: Condensed Matter Physics and Chemistry Department, Ris0 National Laboratory. P.O. Box 49, DK-4000 Roskilde, Denmark. E-mail addresses may be found on the last page of this report. This report contains unpublished results and should not be quoted without permission from the authors. Front page illustration: Atomic Force Microscopy micrograph of a silicon oxide surface derivatized with a 100 kD polystyrene / lOkD polyvinyltriethoxysilane block copolymer. The visualised surface area has lateral dimensions of 5 by 5 microns with height variations of 6 nm (black to white). The micrograph illustrates the ordered aggregation of the attached block copolymer molecules upon exposure to sun light for one week. ISBN 87-550-2337-1 ISSN 0106-2840 ISSN 1397-8985 Information Service Department, Ris0, 1998 Table on Contents 1. INTRODUCTION AND ACKNOWLEDGEMENTS 9 2. RESEARCH PROJECTS IN THE DEPARTMENT 15 2.1. THEORY 16 2.1.1. Exact Diagonalization ofs = 1/2 Heisenberg Spin Clusters 16 2.1.2. Symmetry and Protein Structures 17 2.1.3. The GRIDFOLD Database of Idealized Protein Folds 18 2.1.4. Oxygen Ordering in YBa2Cu3O6+x, Extended Monte Carlo Simulation Results 19 2.1.5. Computer Simulation of Heteroepitaxial Structures of Alkali Halide Thin Films 20 2.1.6. The Direct Monomer-Monomer Correlation Function of Semidilute Polymer Solutions Determined by Monte Carlo Simulations 21 2.2. MAGNETISM 22 2.2.1. Magnetic Phase Diagram of TbRu2Si2 22 2.2.2. Magnetic Order in Y2Cu205 23 2.2.3. Magnetic Structures of Mni.xFexSn2 Intermetallic Compounds 24 2.2.4. Dynamics of Magnetic Nanoparticles 25 2.2.5. The Unusual Magnetic Phase Diagram of Ho-Er Alloys 26 2.2.6. Spin Waves in CePdSb 27 2.2.7. Geometrical Frustration in a Pyrochlore Ferromagnet 28 2.2.8. Magnetism and Superconductivity in Nd/La Superlattices 29 2.2.9. Diffuse Magnetic Scattering from HoxCex.i Alloys 30 2.2.10. The Magnetic Response of Lai^SronCuOa in its Normal and Superconducting States 31 2.2.11. Magnetic order in CeNi|.xCuxSn 32 2.2.12. Magnetic Small-Angle Neutron Scattering from Cu-17.2 at.% Mn 33 2.2.13. Search for Quantum Behaviour of CFTD, a 2D Square-Lattice HAF 34 2.2.14. Refined X-Ray Scattering Study of the Interplay between Magnetism and Structure in CeSb 35 2.3. SUPERCONDUCTING MATERIALS AND PHENOMENA 36 2.3.1. Structure Stability of the Square Flux Line Lattice in YNi2B2C and LuNi2B2C Studied with Small-Angle Neutron Scattering 36 2.3.2. Square to Hexagonal Symmetry Transition of the Flux Line Lattice in YNi2B2C for Different Field Orientations 37 2.3.3. Incommensurate Magnetism in PrBa2Cu3Oe+x 38 2.3.4. Charge Stripe Ordering in Lau8Ndo.4Sro.i2Cu04 Studied by Hard X-Ray Diffraction 39 2.3.5. The Change Ordered Phase in Lai.xSrxMnO3 Studied by Hard X-Ray Diffraction 40 2.3.6. AFI/AFII Reordering as a Probe for Nd/Ba Substitution in Oxygen Deficient Nd,+).Ba2.yCu306+3 Single Crystals 41 2.3.7. Oxygen Ordering Properties of NdBa2Cu3O6.s Studied by Hard X-Ray Diffraction 42 2.3.8. Room Temperature Chemical Oxidation of La2-xCaxCuO4+y 43 Riso-R-1014(EN) 2.3.9. Symmetry of the Flux Line Lattice and the Magnetic Spin Density Wave in the Borocarbide Superconductor TmNi2B2C 44 2.3.10. Magneto-Optical Study of Flux-Front Instabilities in YBa2Cu3O6+x and NdBa2Cu307 Single-Crystals 45 2.3.11. Intergrain Coupling and Intragrain Critical Currents in BiSCCO Tapes Investigated by Magneto-Optical Flux Visualisation 46 2.3.12. Phase Transformation and Texture Development in Ag-clad BiSCCO Tapes Studied by Hard X-Ray Diffraction 47 2.3.13. Magnetic Structure of BaYCuFeO5 at Low Temperature 48 2.4. STRUCTURES AND DEFECTS 49 2.4.1. Order - Disorder in Alite, Substituted Ca3Si05 49 2.4.2. Structure Refinement of Alite from a Mineralised Cement Clinker with Additions of SrO or BaO 50 2.4.3. Structural Analysis of Doped LaGaO3, LaScO3 and LaA103 51 2.4.4. The Geometry and Structural Properties of the 4,8,12-trioxa-4,8,12,12c- tetrahydrodibenzo[a/,/H/j]pyrene System in the Cationic State. Structures of a Planar Organic Cation with Various Mono- and Dianions 52 2.4.5. Helicenes and Superstructures 53 2.4.6. Synthesis, Structure and Properties of Various Molecules Based on the 4,8,12- trioxa-4,8,12,12c-tetrahydrodibenzo[a/,/w?]pyrene System with an Evaluation of the Effect Differing Molecular Substitution Patterns has on the Space Group Symmetry 54 2.4.7. Neutron Diffraction Investigation of a Single Crystal of C60 - Fullerene 55 2.4.8. Porosity of Fibers in Metal-Matrix Composites 56 2.4.9. Pre-Martensitic Phenomena in the Ferro- and Paramagnetic Phases of Ni2MnGa... 57 2.4.10. Single Crystal Neutron Diffraction Investigation of Cubic Yttria (30 mol %) and Tetragonal Zirconia (3 mol %) 58 2.5. SURFACES AND INTERFACES 59 2.5.1. Layer by Layer Growth of KC1 on NaCI(OOl) 59 2.5.2. Unusual Strain Relaxation in Cu Thin Films on Ni(001) 60 2.5.3. Interface Structure of a-As Protected GaAs(OOl) 61 2.5.4. Small-Angle X-Ray Scattering used in Catalysis Research 62 2.5.5. Deposition of Functional Organic Molecules onto Surfaces under UHV Conditions 63 2.5.6. An X-Ray Diffraction Study of Directly-Bonded Silicon Interfaces: A Model Semiconductor Grain Boundary 64 2.5.7. The Surface Structure of Benzamide 65 2.5.8. In-Situ Cell for Surface X-Ray Diffraction 66 2.5.9. Structure Determination of the Si(l 1 l)-(4xl)-In Reconstruction by Surface X-Ray Diffraction: Quasi One-Dimensional Indium Chains 67 2.5.10. Surface Crystallography. The Exact Structure of the Germanium and Silicon (001)-(2x2)-In Reconstruction Determined by Surface X-Ray Diffraction 68 2.5.11. The Influence of the Electronic Structure on the Geometric Structure: Ge(103)-(lx4)-H Studied by Surface X-Ray Diffraction 69 2.5.12. Surface X-Ray Diffraction Study of Si(103)-(lxl)-Bi 70 2.5.13. Interface Stress and an Apparent Negative Poisson's Ratio in Ag/Ni 71 Riso-R-1014(EN) 2.5.14. Surface X-Ray Diffraction Study of the In-Induced GaAs(001)-(4xl) Reconstruction 72 2.5.15. Potential Controlled Stripping of an Amorphous As-Layer on GaAs(OOl) in Electrolyte: An In-Situ X-Ray Scattering Study 73 2.5.16. Surface Induced Ordering of Anisotropic Triblock Copolymer Micelles 74 2.5.17. Surface Induced Ordering of Triblock Copolymer Micelles in the Cubic Phase 75 2.5.18. Our New Versatile Atomic Force Microscope 76 2.5.19. Time-Dependent Wettability of Plasma-Treated Polydimethylsiloxane 77 2.5.20. Nanotube Tips for Atomic Force Microscopy 78 2.5.21. Dimer Bond Geometry in Si(100)2xl:H Investigated with Grazing Incidence X-Ray Diffraction 79 2.6. LANGMUIR FILMS 80 2.6.1. Self-Assembly of 7t-Stacked Conjugated Polymers at Air/Water Interfaces. Structure of Langmuir Films of Amphiphilic Regioregular Poly(3-Alkylthiophene) 80 2.6.2. Determination of Alkyl Chain Tilt Angles in Langmuir Monolayers: A Comparison of Brewster Angle Autocorrelation Spectroscopy and X-Ray Diffraction 81 2.6.3. Molecular Details of Bacterial Surface-Layer Protein Coupling to Lipid Membranes 82 2.6.4. Influence of Temperature on the Phase Behaviour of 1.2-Diol Derivativs 83 2.6.5. Influence of Side-Chain Length on Phospholipid Ordering in Two Dimensions 84 2.6.6. Synchrotron X-Ray Studies of Model Lung Surfactants at the Air-Water Interface 85 2.6.7. Cholesterol Crystallization at the Air Water Interface 86 2.6.8. The Effect of DPPC on Cholesterol Crystallization at the Air-Water Interface 87 2.6.9. Reorintation of Peptide Nanotubes in Presence of the Phospholipid DPPA 88 2.6.10. Crystalline Multilayer Films of a Monocarboxylate Lead Salt Self-Assembled at the Air-Solution Interface 89 2.6.11. Supramolecular Architecture Prepared in-situ at the Air-Solution Interface, Crystalline Monolayers of a 3x3 Ag+ Grid Complex 90 2.6.12.
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