Density-functional Theory (DFT) is a powerful
method for describing the properties of quantum
many-body systems. The unification of DFT
and MD, (DFT-MD) as achieved in the seminal work
of Car and Parrinello, has greatly enhanced the
flexibility of DFT by enlarging the range of
applications,e.g., from solid-state physics to
physical chemistry and from statics to
dynamics. By enabling the treatment of larger
systems and longer time scales, parallel computing
makes the applicability of DFT to real systems
progressively more feasible, and the method
of choice for the description of metal clusters.
Our simulations will use the DFT-MD as implemented
in the CPMD computer code.
The suitability of the DFT method to the study of
the chemistry of these systems, and in particular
of the interaction of gold surfaces and gold
clusters with typical passivating groups (sulfur
organic compounds) has been recently demonstrated.
The preliminary step of the research program
we propose here, namely the study of the structure
and electronic properties of the single passivated
metal clusters, is currently going on in close
collaboration between ORNL's CESAR and IBM Zurich
Research Laboratory. We need to extend this
collaborative research to investigate electronic
transport and stability issues of specific cluster
arrays and to link our theoretical work directly with
the experimental work at ORNL.
