Graphene and Fullenene Clusters

Abstract

Interacting induced-dipoles polarization in code POLAR permits calculating molecular polarizability, which is tested with endohedral metallofullerenes Scn@Cm and clusters Cn (fullerene, graphene, GR). Polarizability identifies aggregates with dissimilar numbers of atoms and separates isomers. Results are of the same order of magnitude as reference computations performed with code PAPID. Polarizability bulk limit is estimated from Clausius–Mossotti relationship. Polarizability trend for clusters vs. size is unexpected: they are more polarizable than bulk. Theory yielded the same for small Sin, Gen and GanAsm; however, experiment oppositely deferred for larger Sin, GanAsm and GenTem. Smaller clusters do not behave like intermediate sizes: polarizability of small aggregates is caused by dangling bonds at the surface that resembles metallic. Varying number of atoms, clusters show peaks indicative of particularly polarizable structures in agreement with alkalines polarizability and molar volume in the periodic table of the elements. Code AMYR calculates molecular associations on GR(2)–Mz+.