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Virtual Design and Analysis of Nanometer-Scale Sensor and Device Components1

D.W. Brenner*, J.P. Mewkill, O.A. Shenderova, J.D. Schall, K. Jarausch and P. E. Russell

Department of Materials Science and Engineering
North Carolina State University, Raleigh, NC, 27695-7907

This is an abstract for a talk to be given at the Fifth Foresight Conference on Molecular Nanotechnology. The speaker has also made this abstract available at

Results of atomistic simulations and theoretical analyses of three nanometer-scale sensor and device components will be discussed. The first is a Schottky diode, illustrated in the figure to the right, formed by chemisorption of molecular species to the outside of a finite region of a fullerene tubule. Results of tight-binding calculations will be used to illustrate how boundary conditions for pi electrons can be influenced by chemisorption, and to compare characteristics of these junctions to more traditional interfaces.

The second system to be discussed is a nanometer-scale pump in which Lorentz forces acting on ions are used to induce and control flow. A system of this type, illustrated in the figure to left, will be described that uses an external applied magnetic field and an electric field induced by a scanning-probe microscope tip to motivate ion flow in an electrically-insulating tubule. Predictions of flow rates, velocity profiles, and effective viscosities from molecular-dynamics simulations of a Lennard-Jones fluid will be presented.

The final series of simulations to be discussed have been designed to examine whether atomic-force microscopy can be used as a nondestructive, nanoscale probe of surface stress distributions. Relationships between surface stress at the point of tip contact and the elastic modulus obtained from elastic loading curves assuming Hertzian behavior for a model tip indenting a gold surface (illustrated to the right) will be presented.

1Funded by the NASA-Ames Computational Nanotechnology Program through grant NAG 2-1119 and the National Science Foundation through grant DMR-9502586.

*Corresponding Address:
Donald W. Brenner, Tel. (919) 515-1338, Fax. (919) 515-7724, email:,
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