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In Silico Studies of Carbon Nanotubes and Metal Clusters

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Title: In Silico Studies of Carbon Nanotubes and Metal Clusters
Authors: Börjesson, Anders
Issue Date: 2010
University: Göteborgs universitet. Naturvetenskapliga fakulteten
Institution: Department of Physics ; Institutionen för fysik
Parts of work: I. A. Börjesson, S. Curtarolo, A. R. Harutyunyan and K. Bolton, Computational study of the thermal behaviour of iron clusters on a porous substrate, Physical Review B 77, 115450 (2008).

II. A. Börjesson, W. Zhu, H. Amara, C. Bichara and K. Bolton, Computational studies of metal-carbon nanotube interfaces for regrowth and electronic transport, Nano Letters 9, 1117-1120 (2009).

III. A. Börjesson and K. Bolton, First principles studies of the effect of nickel carbide catalyst composition on carbon nanotube growth, J. Phys. Chem. C 114, 18045-18050 (2010).

IV. W. Zhu, A. Börjesson and K. Bolton, DFT and tight binding Monte Carlo calculations related to single-walled carbon nanotube nucleation and growth, Carbon 48, 470 (2010).

V. A. Börjesson and K. Bolton, First principles studies of the effect of Ostwald ripening on carbon nanotube chirality distributions, submitted 2010

VI. A. Börjesson and K. Bolton, Modelling of Ostwald ripening of metal clusters attached to carbon nanotubes, manuscript in preparation 2010
Date of Defence: 2010-12-03
Disputation: Fredagen den 3 december 2010, kl. 10:15, Kollektorn, Kemivägen 9
Degree: Doctor of Philosophy
Publication type: Doctoral thesis
Keywords: carbon nanotubes
metal clusters
melting temperatures
molecular dynamics
tight binding
density functional theory
Abstract: Carbon nanotubes have been envisioned to become a very important material in various applications. This is due to the unique properties of carbon nanotubes which can be exploited in applications on length scales spanning from the nano world to our macroscopic world. For example, the electronic properties of carbon nanotubes makes them utterly suitable for nano electronics while the strength of them makes them suitable for reinforcements in plastics. Both of these applications do however require... more
ISBN: 978-91-628-8204-4
Appears in Collections:Doctoral Theses / Doktorsavhandlingar Institutionen för fysik
Doctoral Theses from University of Gothenburg / Doktorsavhandlingar från Göteborgs universitet



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