Yuri Dahnovsky of the University of Wyoming and J. Vincent Ortiz of Kansas State University are supported by the Chemistry Division and the Division of Materials Research under the Information Technology Research program to develop new computational methods for understanding and predicting the properties of molecular wires and devices, and for determining how conductance depends on microscopic properties. Goals includes electron propagator calculations of electronic properties of extended molecular bridges affected by metal leads, Green's function treatments of metal surfaces modified by chemisorbed bridge molecues, and development of a self-consistent matrix Green's function approach including image forces to study molecular wire transport properties.
The expected outcome of this research is a reliable, rigorous, first-principles computational approach for the study and optimization of molecular devices. Fast elements such as molecular wires and devices are likely to play a crucial role in the development of micro- and quantum computers.
