The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon

摘要

Using the minima hopping global geometry optimization method on the densityfunctional potential energy surface we study medium size and large boronclusters. Even though for isolated medium size clusters the ground state is acage like structure they are unstable against external perturbations such ascontact with other clusters. The energy landscape of larger boron clusters isglass like and has a large number of structures which are lower in energy thanthe cages. This is in contrast to carbon and boron nitride systems which can beclearly identified as structure seekers in our minima hopping runs. Thedifferences in the potential energy landscape explain why carbon and boronnitride systems are found in nature whereas pure boron fullerenes have not beenfound.