Modelling energetics and stability of carbon nanotubes [Elektronische Ressource] : a novel approach / von Maneesh Mathew

Modelling Energetics andStability of Carbon Nanotubes:A Novel ApproachDissertationzur Erlangung des Doktorgradesder Naturwissenschaftenvorgelegt beim Fachbereich Physikder Goethe-Universit¨atin Frankfurt am MainvonManeesh Mathewaus Iritty, IndienFrankfurt am Main2009(D 30)2vom Fachbereich Physik derGoethe-Universit¨at als Dissertation angenommen.Dekan: Prof. Dr. Dirk H. RischkeGutachter1: Prof. Dr. Andrey V. Solov’yovGutachter2: Prof. Dr. Dr. h.c. mult. Walter GreinerDatum der Disputation: 16 October 2009To,My loving parents Mathew and Mary for their never ending love..My teachers Dr. Devadhasan and C. V. Sandhya for the relentless support..My dearest friend Leema for the constant inspirations..My Anns, who believed in me more than I did..AbstractThis thesis is devoted to the developement of a classical model for thestudy of the energetics and stability of carbon nanotubes. The motivationbehind such a model stems from the fact that production of nanotubes in awell-controlled manner requires a detailed understanding of their energetics.In order to study this different theoretical approaches are possible, rang-ing from the computationally expensive quantum mechanical first principlemethods to the relatively simple classical models. A wisely developed classi-calmodelhastheadvantagethatitcouldbeusedforsystemsofanypossiblesize while still producing reasonable results.