Local reactivity of fullerenes and nano-device applications

A conceptual framework to understand the chemical reactivity of fullerenes is developed as a design tool for nano-scale device applications. The internal and external chemical reactivity of fullerenes is found to depend strongly on the curvature and local atomic structure. As examples, we study C-36, C-60 and graphite, and use a hydrogen atom to probe chemical reactivity as a function of local atomic structure. The analysis shows that the balance of strain energy and chemical binding energy determines the local reactivity. This understanding provides an insight into the use of chemically doped endo-fullerenes as suitable target material for a recently proposed design of a solid-state quantum computer.