Density Functional Theory for The Study of Single-Molecule Electronic Systems

Abstract

A top-priority objective in the field of design of new materials for nanotechnology is the study of small metal clusters in contact throughalligator clipswith small organic molecules so that their properties can be know precisely and used as extrapolations for the study of larger systems. Several properties using metal atoms can not be determined experimentally with the same precision, as it is possible with first and second row atoms. Achieving this goal clearly requires a good understanding of the factors that determine single interactions between metal clusters and molecules. This will allow us to predict interactions for proposed target molecules prior to undertaking what are often lengthy and costly synthetic efforts. The use of ab initio techniques help us tremendously to learn how structural, electronic and external factors influence the chemistry of metal and transition metal clusters, and to quantitatively predict the characteristics of their interactions with other elements in the periodic table.