Titlebook: Computations for the Nano-Scale; P. E. Blöchl,C. Joachim,A. J. Fisher Book 1993 Springer Science+Business Media Dordrecht 1993 AFM.Adsorpt

STERN

DEVIL

Indurate

Local Probe Investigation of Self-Assembled Monolayersembled monolayers (SAM) made from linear alkylmercaptanes on gold (111). High-resolution constant-current images and current response to vertical modulation of the probe (d./d.) show periodic structures with a molecular spacing that can be correlated with the sulfur √3 × √3 addlattce. Deformation-fr

BROW

Monte Carlo Studies of the Microscopic Properties of Organic Thin Filmsussed include the nature of the orientational, translational and conformational disorder within the monolayer and its dependence on the assumed potential model; the structural relaxation of a monolayer in response to the approach of a force-microscope tip; the tendency for different species to segre

聪明

Simulations of Materials: Clusters and Interfacial Junctionsith microscopies with atomic scale resolution, add new dimensions to our capabilities to explore materials systems and phenomena. We review quantum and classical molecular dynamics simulations, illustrating the insights gained by such studies, for a broad range of systems. Case studies discussed inc

puzzle

主讲人

Structure and Dynamics of Confined Fluidswalls induce normal and in-plane order in the adjacent fluid. In-plane order plays a fundamental role in the transmission of shear stress and is directly correlated with the boundary condition for fluid flow. When the wall separation is only a few molecular diameters, crystalline or glassy order is

LVAD360

解冻

First Principles Calculations of Organometallic Compoundsped Projector Augmented Wave (PAW) method in combination with the first-principles molecular dynamics method of Car and Parrinello. After having tested the PAW method on small molecules, we investigated ferrocene, ruthenocene, iron pentacarbonyl and (..-2,4-cyclopentadien-1-one)(..-cyclopentadienyl)