Computations for the Nano-Scale

Nano-science looks at nano-interfaces and nano-junctions, atomic and molecular manipulation of adsorbates, properties of self assembled films and quantum transport in nano-structures. Understanding of these phenomena at the nano-scale is of great importance for both science and technology. Computations for the Nano-Scale is the first book to present the state of the art of the theory of nano-science and some related experiments. It assembles contributions from leading experts who met for a NATO Workshop in Aspet, France, October 12--16, 1992.

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.