Abstract

Chemical reactions are usually classified as those controlled by electron transfer and those controlled by electrostatic effects. In the former, the Fukui function has become the quintessential descriptor of chemical reactivity of molecules. In the case of extended systems such as surfaces or nanostructures, this has not been the case. The greatest difficulty that these systems present is that around the Fermi level there are many states that contribute to the chemical response. In this chapter, we will present the advances that our laboratory has made in the question of how to calculate the Fukui function in extended systems. Two examples are discussed in detail: (i) metallic carbon nanotubes and (ii) surfaces of alkaline earth metal oxides.