Nanomaterials - What energy landscapes can tell us

Abstract

Nanomaterials bridge the gaps between crystalline materials, thin films, and molecules, and are of great importance in the design of new classes of materials, since the existence of many modifications of a nano-object for the same overall composition allows us to tune the properties of the nanomaterial. However, the structural analysis of nano-size systems is often difficult and their structural stability is frequently relatively low. Thus, a study of their energy landscape is needed to determine or predict possible structures, and analyse their stability, via the determination of the minima on the landscape and the generalized barriers separating them. In this contribution, we introduce the major concepts of energy landscapes for chemical systems, and present summaries of four applications to nano-materials: a MgO monolayer on a sapphire substrate, possible quasitwodimensional carbon-silicon networks, the ab initio energy landscape of Cu4Ag4-clusters, and the possible arrangements of ethane molecules on an ideally smooth substrate.