Browsing by Author "Dag, S."
Now showing items 1-20 of 20
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Ab-initio electron transport calculations of carbon based string structures
(American Physical Society, 2004)The new stable structures of carbon-based strings and their unusual electronic transport properties were discussed. Total energy and electronic structure calculations using first principles pseudopotential plane wave method ... -
Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes
(American Physical Society, 2005)Interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) is investigated using first-principles plane wave method. It is found that the binding energy of the H2 physisorbed ... -
Atomic and electronic structure of carbon strings
(IOP Publishing Ltd., 2005)This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular ... -
Atomic scale study of superlow friction between hydrogenated diamond surfaces
(American Physical Society, 2004)Strong attractive interaction between two clean diamond (001) slabs turns repulsive upon the hydrogenation of surfaces. This repulsive interaction serves as if a boundary lubricant and prevents the sliding surfaces from ... -
Carbon string structures: First-principles calculations of quantum conductance
(American Physical Society, 2005)Carbon forms various nanostructures based on the monatomic chains or strings which show transport properties of fundamental and technological interest. We have carried out first-principles quantum conductance calculations ... -
Chiral single-wall gold nanotubes
(American Physical Society, 2004)The formation of freestanding and tip-suspended chiral-wall (n,m) nanotubes, which were composed of helical atomic strands, from gold atoms was investigated using first-principles calculations, where (n,m) notation defines ... -
A comparative study of O2 adsorbed carbon nanotubes
(2003)First-principles, density functional calculations show that O2 adsorbed single-wall carbon nanotubes (SWNT) show dramatic differences depending on the type of the tube. Upon O2 physisorption, the zig-zag SWNT remains ... -
Coverage and strain dependent magnetization of titanium-coated carbon nanotubes
(American Physical Society, 2005)First-principles, spin-relaxed pseudopotential plane wave calculations show that Ti atoms can form a continuous coating of carbon nanotubes at different amounts of coverage. Fully relaxed geometry has a complex but regular ... -
Electronic and magnetic properties of zinc blende half-metal superlattices
(A I P Publishing LLC, 2004)Zinc blende half-metallic compounds such as CrAs, with large magnetic moments and high Curie temperatures, are promising materials for spintronic applications. We explore layered materials, consisting of alternating ... -
Electronic structure of the contact between carbon nanotube and metal electrodes
(American Institute of Physics, 2003)Our first-principles study of the contact between a semiconducting single-walled carbon nanotube ~s-SWNT! and metal electrodes shows that the electronic structure and potential depend strongly on the type of metal. The ... -
Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes
(American Chemical Society, 2004)The adsorption of individual atoms on the semiconducting and metallic single-walled carbon nanotubes (SWNT) has been investigated by using the first principles pseudopotential plane wave method within density functional ... -
Half-metallic properties of atomic chains of carbon-transition-metal compounds
(American Physical Society, 2005)We found that magnetic ground state of one-dimensional atomic chains of carbon-transition-metal compounds exhibit half-metallic properties. They are semiconductors for one spin direction, but show metallic properties for ... -
Initial stages of Pt growth on Ge (001) studied by scanning tunneling microscopy and density functional theory
(American Physical Society, 2004)We have studied the initial stages of submonolayer Pt growth on the Ge(001). We have observed several stable and meta-stable adsorption configurations of Pt atoms at various temperatures. Calculations indicate relatively ... -
Nanospintronic properties of carbon-cobalt atomic chains
(EDP Sciences, 2006)Periodic atom chains of carbon-cobalt compounds, (CnCo) ∞, comprise both conducting and insulating electronic properties simultaneously depending on the spin type of electrons, and hence are half-metals. Their band gap and ... -
Oxygenation of carbon nanotubes: Atomic structure, energetics, and electronic structure
(American Physical Society, 2003)This paper presents an extensive and systematic analysis of the oxygenation of semiconducting and metallic single-wall carbon nanotubes by using the first principles pseudopotential plane wave method. Our study involves ... -
Six low-strain zinc-blende half metals: An ab initio investigation
(2003)A class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural ... -
Spin-polarized ballistic transport in a thin superlattice of zinc blende half-metallic compounds
(The American Physical Society, 2005)We examine theoretically ballistic conduction in thin layers of zinc blende half metals, considering as an example a superlattice consisting of monolayers of GaAs and MnAs, a bilayer of CrAs, and a bilayer of GaAs. By ... -
Systematic study of adsorption of single atoms on a carbon nanotube
(American Physical Society, 2003)We studied the adsorption of single atoms on a semiconducting and metallic single-wall carbon nanotube from first principles for a large number of foreign atoms. The stable adsorption sites, binding energy, and the resulting ... -
Theoretical study of crossed and parallel carbon nanotube junctions and three-dimensional grid structures
(American Physical Society, 2004)This work presents a first-principles study of parallel and crossed junctions of single-wall carbon nanotubes (SWNT). The crossed junctions are modeled by two-dimensional grids of zigzag SWNTs. The atomic and electronic ... -
Theoretical study of Ga-based nanowires and the interaction of Ga with single-wall carbon nanotubes
(American Physical Society, 2004)Gallium displays physical properties which can make it a potential element to produce metallic nanowires and high-conducting interconnects in nanoelectronics. Using first-principles pseudopotential plane method we showed ...
