Search for dissertations about: "carbon nanotube growth density functional theory"

Found 3 swedish dissertations containing the words carbon nanotube growth density functional theory.

  2. 1. In silico studies of carbon nano tubes and metal clusters

    Author : Anders Börjesson; Högskolan i Borås; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; carbon nanotube; metal clusters; melting temperatures; nanotechnology; molecular dynamics; tight binding; density functional theory; monte carlo; Energi och material; carbon nanotubes; metal clusters; melting temperatures; nanotechnology; molecular dynamics; Monte-Carlo; 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. READ MORE

  4. 2. Computational Studies of Nanotube Growth, Nanoclusters and Cathode Materials for Batteries

    Author : Peter Larsson; Rajeev Ahuja; Priya Vashishta; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Materials science; density functional theory; cathode materials; hydrogen-storage materials; carbon nanotube growth; Computational physics; Beräkningsfysik; materiefysik; Physics of Matter; materialvetenskap; Materials Science;

    Abstract : Density functional theory has been used to investigate cathode materials for rechargeable batteries, carbon nanotube interactions with catalyst particles and transition metal catalyzed hydrogen release in magnesium hydride nanoclusters. An effort has been made to the understand structural and electrochemical properties of lithium iron silicate (Li2FeSiO4) and its manganese-doped analogue. READ MORE

  5. 3. Computational studies of graphene and single walled carbon nanotube growth and carbonaceous polymeric nanocomposites

    Author : Shayesteh Haghighatpanah; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Graphene; functionalization; carbon nanotube; Monte Carlo; tight binding; polyacrylonitrile; polyethylene; molecular mechanics; molecular dynamics.;

    Abstract : Graphene and single walled carbon nanotube (SWNT) has attracted a lot of attention in different fields of science due to its unique electrical, mechanical, and optical properties. Controlling the growth of graphene and SWNT is a very topical subject and critical for producing material with desired properties since their properties are highly dependent on their atomic structure and it is often desirable that the material contains very few or (if possible) no defects. READ MORE