Web Release Date: October 25,
Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth
and
Institut des Matériaux Jean Rouxel, CNRS UMR6502, 2 rue de la Houssinière, 44322 Nantes, France, Laboratoire de Physique des Solides, Université Paris Sud, CNRS UMR8502, Batîment 510, 91405 Orsay, France, Research Group of General Chemistry (ALGC), Free University of Brussels (VUB), Pleinlaan 2, B-1050 Brussels, Belgium, and Unité de Physico-Chimie et de Physique des Matériaux (P.C.P.M.), Université Catholique de Louvain (UCL), Place Croix du Sud, 1 (Boltzmann), B-1348 Louvain-la-Neuve, Belgium
Received April 5, 2007
Abstract:
We present a new computer program able to systematically study chemical addition to and growth or evolution of carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecular structure codes, automating the otherwise onerous task of constructing, running, and analyzing the large number of input files that are required when exploring structural isomers and addition paths. By way of examples we consider fluorination of the fullerene cage C70 and carbon nanostructure growth through C2 addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structural energy landscapes and application to other areas of chemical and materials research.
Download the full text: PDF | HTML
