Now showing items 1-11 of 11

    • Adsorption and dissociation of hydrogen molecule on carbon nanotubes 

      Öztürk, Yavuz (Bilkent University, 2004)
      Earlier, it has been suggested that carbon nanotubes can provide high storage capacity and other physical properties suitable for the fuel cell technologies. In this thesis we have investigated adsorption, desorption and ...
    • Boron nitride and graphene 2D nanostructures from first-principles 

      Ovalı, Rasim Volga (Bilkent University, 2010)
      In this thesis, the structures as well as mechanical and electronic properties of various boron nitride (BN) and graphene based two dimensional (2D) nano-structures are investigated in detail from rst-principle calculations ...
    • A first-principles study of defects and adatoms on silicon carbide honetcomb structures 

      Bekaroğlu, Erman (Bilkent University, 2009)
      In this thesis a study of electronic and magnetic properties of two dimensional (2D), single layer of silicon carbide (SiC) in hexagonal structure and its quasi 1D armchair nanoribbons are presented by using first-principles ...
    • Magnetism of transition metal nanowires 

      Ataca, Can (Bilkent University, 2008)
      In this thesis we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains and Cr nanowires using firstprinciples pseudopotential plane wave calculations. Infinite ...
    • Photoswitchable molecular rings for solar-thermal energy storage 

      Durgun, E.; Grossman J.C. (2013)
      Solar-thermal fuels reversibly store solar energy in the chemical bonds of molecules by photoconversion, and can release this stored energy in the form of heat upon activation. Many conventional photoswichable molecules ...
    • Silicon and carbon based nanowires 

      Tongay, Sefaattin (Bilkent University, 2004)
      Nanowires have been an active field of study since last decade. The reduced dimensionality end size allowing electrons can propagate only in one direction has led to quantization which are rather different from the bulk ...
    • Size and composition modulated superlattices of silicon based nanowires 

      Cahangirov, Seymur (Bilkent University, 2008)
      Mechanical properties, atomic and energy band structures of bare and hydrogen passivated SinGen nanowire superlattices have been investigated by using firstprinciples pseudopotential plane wave method. Undoped, tetrahedral ...
    • Size modulation and defects in graphene based ribbons : magnetism and charge confinement 

      Topsakal, Mehmet (Bilkent University, 2008)
      In this thesis, we investigated the effects of vacancy and heterojunction formation on electronic and magnetic properties of graphene nanoribbons (GNRs) by using first principles pseudopotential plane wave method within ...
    • Spintronic properties of carbon and silicon based nanostructures 

      Durgun, Engin (Bilkent University, 2007)
      In this thesis, nanostructures which may display novel spintronic behaviors are revealed and their properties are investigated by using first-principles methods. We have concentrated on three different systems, namely ...
    • A study of adsorption of single atoms on carbon nanotubes 

      Durgun, Engin (Bilkent University, 2003)
      The adsorption of individual atoms on the semiconducting and metallic singlewall carbon nanotubes (SWNT) have been investigated by using first-principles pseudopotential plane wave method within Density Functional Theory. ...
    • Titanium dioxide nanostructures for photocatalytic and photovoltaic applications 

      Çakır, Deniz (Bilkent University, 2008)
      In this thesis, TiO2 nanostructures and their photocatalytic and photovoltaic ap- plications have been investigated by using the ¯rst-principles calculations based on density functional theory. We have concentrated on ...