Browsing Dissertations & Theses by Author "Ray, Asok"
Now showing items 1-11 of 11
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Atomic Adsorptions On Actinide Surfaces: Pathways To Nuclear Energy
Morrison, Dayla Renee (Physics, 2013-03-20)The generalized gradient approximation (GGA) to density functional theory (DFT) and hybrid density functional theory have been used to compute the layer-by-layer properties of γ-uranium (γ-U) in the (100) symmetry. Guided ... -
Atomic And Molecular Adsorptions Of Hydrogen And Oxygen On Silicon Nanotubes: An Ab Initio Study
Chen, Haoliang (Physics, 2013-07-22)A systematic ab initio study of silicon nanotubes (SiNTs) in single-walled, double-walled armchair and zigzag configurations will be presented. Electronic and structural properties of all these nanostructures have been ... -
Can Silicon Carbide Nanotubes Be Effective Storage Medium For Hydrogen Storage?
Mukherjee, Souptik (Physics, 2009-09-16)A systematic study of molecular hydrogen adsorption on three different atomic configurations of armchair SICNTs has been performed. In the first stage of our study, first principles calculations using both density functional ... -
Germanium Based Nanotubes: Fact Or Fiction?
Rathi, Somilkumar Jagdishchandra (Physics, 2008-09-17)Unlike carbon nanotubes, nanostructures of Ge, a group IV semiconductor, have not been fully explored. In particular, there is limited data available on Germanium-based nanotubes. The aim of this thesis is to explore the ... -
On A Class Of ABCS
Lalgudi Ganapathy, Sridevi (Physics, 2007-08-23)The local density approximation to density functional theory (LDA-DFT) has been used to study the different possible relaxations and reconstructions of In-rich InSb (100) surface. Various electronic and geometric structure ... -
On The Behavior Of The 5f Electrons
Dholabhai, Pratik Pankajkumar (Physics, 2007-08-23)Considerable theoretical efforts have been devoted in recent years to studying the electronic and geometric structures and related properties of surfaces to high accuracy. One of the many motivations for this burgeoning ... -
On The Electronic And Geometric Structure Properties Of Silicon-germanium Nanoclusters: A Hybrid Density Functional Theoretic Study
Duesman, Sarah Elizabeth (Physics, 2012-04-11)Hybrid density functional theory has been used to study the electronic and geometric structure properties of silicon-germanium nanoclusters containing up to eight atoms. The hybrid functional used is Becke's three-parameter ... -
On The Existence And Stability Of Carbon -based Silicon Fullerenes -a Density Functional Theoretic Study
Srinivasan, Aravind (Physics, 2007-08-23)The electronic and geometric properties of silicon-carbon fullerene-like nanostructures with two, four, six, twenty and twenty four carbon atoms on the surface of the Si60 cages by substitution, as well as inside the cage ... -
Probing The 5f Electrons: A Relativistic DFT Study Of Americium Surfaces
Dholabhai, Pratik Pankajkumar (Physics, 2008-09-17)Surface chemistry and physics have been and continues to be very active fields of research because of the obvious scientific and technological implications and consequent importance of such research. One of the many ... -
Silicon Carbide At Nanoscale: Finite Single-walled To "infinite" Multi-walled Tubes
Adhikari, Kapil (Physics, 2013-03-20)A systematic ab initio study of silicon carbide (SiC) nanostructures, especially finite single-walled, infinite double- and multi-walled nanotubes and nanocones is presented. Electronic and structural properties of all ... -
Silicon Carbide Nanotubes: Promises Beyond Carbon Nanotubes
Alam, Kazi Mohammad Monirul (Physics, 2008-09-17)First-principles calculations for the electronic and geometric structures of three different types of armchair and zigzag silicon carbide nanotubes from (3, 3) to (11, 11) and (3, 0) to (11, 0) have been performed using ...