Computational Study of the Formation of Inorganic Nanotubes

Abstract

Computational investigations of the structures of inorganic nanotubes (INTs) are described. Discussions are restricted to two classes of INT found to form in the MX stoichiometry and whose structures can be rationalised by reference to the folding of two classes of two-dimensional net. Modelling methodologies, to investigate the formation and stability of these structures, are introduced and utilised. The energetics of the resulting INTs are discussed in terms of the underlying interatomic interactions. The use of dynamic simulation methods allows the primary mechanisms of formation to be identified. The formation of INTs is discussed by reference to their underlying energy landscapes.