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Title: Computational Studies of Metal Clusters and Carbon Nanotubes
Authors: Börjesson, Anders
Department: University of Borås. School of Engineering
Issue Date: 2008
Series/Report no.: Skrifter från Högskolan i Borås
14
Media type: text
image
Publication type: licentiate thesis
Keywords: carbon nanotube
metal clusters
nanotubesmetal junction
melting temperatures
nanotechnology
molecular dynamics
monte carlo
tight binding
atomistic simulations
Subject Category: Subject categories::Engineering and Technology::Other Engineering and Technologies::Other Engineering and Technologies not elsewhere specified
Subject categories::Engineering and Technology::Chemical Engineering::Chemical Process Engineering::Chemical Process Engineering
Subject categories::Engineering and Technology::Chemical Engineering::Chemical Process Engineering::Materials Chemistry
Subject categories::Engineering and Technology::Chemical Engineering::Chemical Process Engineering
Area of Research: IH Energi och material
Abstract: Carbon nanotubes constitute a promising candidate material in the realisation of nanoscaled electronics. This requires the ability for systematic production of carbon nanotubes with certain properties. This is called selective carbon nanotube growth. Two important aspects related to carbon nanotube growth are investigated in order to shed some light on this issue. First the melting behaviour of nanometer sized iron particles is investigated using molec- ular dynamics simulations. The iron nanoparticles studied are mounted on a porous Al2 O3 substrate in order to mimic the experimental situation during nanotube growth with the chemical vapour deposition method. This showed that the melting temperature of a cluster on a porous substrate may be lower than the melting temperature of a cluster on a flat sub- strate. This means that the catalyst particles used for nanotube growth may be liquid. In association with these studies the role of surface curvature to melting behaviour is explored further. The second presented study concerns the docking of nickel clusters to open single wall carbon nanotube ends. The motivation for this study was the possibility to continue growth of a carbon nanotube by docking of catalyst particles to its end. This work may also be of importance for the creation of electric junctions between carbon nanotubes and metal elec- trodes. This study showed that independent of whether the metal was gently put on the nanotube end or brutally forced to the end, it is the metal that adapts to the nanotube and not vice versa. For forced docking it was seen that carbon might dissolve in to the metal. This was not seen for the gently docked clusters. Carbon dissolution might affect the electronic properties of the metal (carbide) and nanotube-metal junction.
URI: http://hdl.handle.net/2320/4429
ISBN: 978-91-633-3841-0
ISSN: 0280-381X
Appears in Collections:Licentiatavhandlingar / Licentiate theses (IH)
Skrifter från Högskolan i Borås

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