Computations for the Nano-Scale

Inhaltsverzeichnis

• I. Surface physics and self-assembled monolayers.
• 1) Mesoscopic ordering from elastic and electrostatic interactions at surfaces.
• 2) Chemical potential dependence of surface energetics.
• 3) Surface resistivity and atomic scale friction.
• 4) Local probe investigation of self-assembled monolayers.
• 5) Monte Carlo studies of the microscopic properties of organic thin films.
• 6) First-principles studies of semiconductor surfaces: reconstruction and dissociative chemisorption.
• II. Aggregates and processes at interfaces.
• 7) Simulations of materials: clusters and interfacial junctions.
• 8) Stability, structure and melting of copper clusters.
• 9) Structure and dynamics of confined fluids.
• 10) Mechanical and electrical properties of metallic contacts.
• III. Chemistry and molecular electron transfer.
• 11) Molecular and supramolecular self-assembly processes.
• 12) First-principles calculations of organometallic compounds.
• 13) Electron transport through organic molecules with applications to molecular devices.
• 14) Experimental long-range electron transfer and molecular switch.
• IV. Scanning probes: STM and AFM.
• 15) Adsorption and STM imaging of organic molecules from first principles.
• 16) A continuum model for force microscopy force curve data.
• 17) Moving an adsorbate with the tip apex of a scanning probe microscope: a comparative study of the Xe-Cu(110) and Au-NaCl(l00) systems.
• 18) Dissociation of individual molecules with a STM.
• V. Mesoscopic electron transport.
• 19) Computation of quantum-transport properties by random-matrix theory.
• 20) Effect of the electromagnetic environment on single charge tunneling.
• 21) Single-electron tunneling through an ultra-small metal particle.
• 22) Electron transport in open quantum systems.