Atomistic Modeling of the Inorganic and Organic Carbon World

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

Carbon-based structures have been at the forefront of materials technology for
over a decade. Vapor deposited diamond, for example, has been targeted for
coatings and microelectronic device applications, while nanotubules are being
pursued for use in nanocomposites and in nanoelectronic devices. This talk will
focus on three research projects being carried out in our group in which
computational methods are being used to the predict the properties and
applications of carbon-based materials systems. The first is a multiscale
modeling paradigm that combines results from density functional calculations,
molecular modeling, and mesoscale continuum theory to predict macroscale
properties such as fracture toughness of polycrystalline diamond films from
first principles. In the second research project to be presented the electronic
properties of nanodiamond clusters and cluster/nanotubule hybrids are being
predicted with a self-consistent tight binding model. Of particular interest is
the dependence of band gap on cluster size, the role of surface states in field
emission from these systems, and the identification of unique quantum well
structures for nanoelectronic device applications. In the final part of the
talk, our efforts to virtually design novel 'smart' nanoporous materials based
on 'bottle brush' molecules and on neurofilament structure/function in
biological systems will be discussed. If successfully designed and synthesized,
these systems would have nanoscale valves and pores with diameters that respond
to particular solvents, temperatures, and UV irradiation.