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Quantum transport through one-dimensional aluminum wires
(American Vacuum Society, 2002)
Quantum conductance in narrow channels has been well understood by using the two-dimensional
electron gas, a model system which has been realized in semiconductor heterojunctions. An essential
property of this electron ...
Intimate relationship between structural deformation and properties of single-walled carbon nanotubes
(Cambridge, 2002)
Carbon nanotubes continue to surprise scientists with their novel properties. Recently we have discovered many intimate relationships between structural deformation and the properties of single-walled nanotubes (SWNT), ...
Effects of charging and electric field on graphene functionalized with titanium
(Institute of Physics Publishing, 2013)
Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric ...
Functionalized carbon nanotubes and device applications
(IOP, 2004)
Carbon nanotubes, in which the two-dimensional hexagonal lattice of graphene is transformed into a quasi-one-dimensional lattice by conserving the local bond arrangement, provide several structural parameters for engineering ...
Frictional figures of merit for single layered nanostructures
(American Physical Society, 2012)
We determine the frictional figures of merit for a pair of layered honeycomb nanostructures, such as graphane, fluorographene, MoS 2 and WO 2 moving over each other, by carrying out ab initio calculations of interlayer ...
Stable, single-layer MX 2 transition-metal oxides and dichalcogenides in a honeycomb-like structure
(American Chemical Society, 2012)
Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2) might offer properties superior to those of graphene. So far, only very few MX 2 compounds have been synthesized as suspended ...
Enhanced reduction of graphene oxide by means of charging and electric fields applied to hydroxyl groups
(Institute of Physics Publishing, 2013)
We present a first-principles study of the effects of charging and perpendicular electric fields on hydroxyl groups, both of which mediate the reduction of graphene oxide through the formation of H2O and H 2O2. Starting ...
Effects of hydrogen adsorption on single-wall carbon nanotubes: metallic hydrogen decoration
(American Physical Society, 2002)
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections ...
Systematic ab initio study of curvature effects in carbon nanotubes
(American Physical Society, 2002)
We investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which ...
Exohydrogenated single-wall carbon nanotubes
(American Physical Society, 2001)
An extensive first-principles study of fully exohydrogenated zigzag (n,0) and armchair (n,n) single-wall carbon nanotubes (CnHn), polyhedral molecules including cubane, dodecahedrane, and C60H60 points to crucial differences ...