Meta-code for systematic analysis of chemical addition (SACHA): application to fluorination of C70 and carbon nanostructure growth.
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.
Ewels
Christopher P
CP
Institut des Matériaux Jean Rouxel, CNRS UMR6502, 2 rue de la Houssinière, Nantes, France. chris@ewels.info
Lier
Gregory Van
GV
Geerlings
Paul
P
Charlier
Jean-Christophe
JC
D002244:Carbon / Q000737:chemistry*; D037741:Fullerenes / Q000032:analysis* / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D015394:Molecular Structure; D049329:Nanostructures / Q000032:analysis* / Q000737:chemistry*
D037741:Fullerenes; C069836:fullerene C70; D002244:Carbon