Visualization techniques for modelling carbon allotropes

Abstract

Carbon takes many different forms, each with its own electronic structure and has a fantastic range of properties. As well as graphite/diamond, a hexagonal diamond called londsdaleite, and amorphous carbons of sp 2, sp 3 and mixed natures there are all the fullerenes, graphene, nanotubes, etc. Fortunately, their different electronic structures take distinct geometrical forms, so that deducing the geometry of a sample that has been simulated is a crucial step towards understanding its properties. Visualization is essential for understanding sample geometries. AViz [J. Adler, Computers in Science and Engineering 5 (2003) 61] is an Atomistic Visualization package developed at the Technion that can be freely downloaded and installed. Both still and animated AViz implementations for viewing data from our atomistic simulations of carbon allotropes enable understanding of the simulation results and when compared with laboratory experiments and theoretical models provide insight into nanodiamond growth, gas flow in nanotubes, nanotube vibrations and other topics of current research interest.