Browsing by Author "Ataca, C."
Now showing items 1-16 of 16
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Adsorption of carbon adatoms to graphene and its nanoribbons
(AIP Publishing, 2011)This paper investigates the adsorption of carbon adatoms on graphene and its nanoribbons using first-principles plane wave calculations within density functional theory. The stability at high carbon adatom coverage, ... -
Atomic and electronic structures of doped silicon nanowires: A first-principles study
(2007)We have investigated the atomic and electronic structures of hydrogen saturated silicon nanowires doped with impurity atoms (such as Al, Ga, C, Si, Ge, N, P, As, Te, Pt) using a first-principles plane wave method. We ... -
A comparative study of lattice dynamics of three-and two-dimensional MoS2
(American Chemical Society, 2011)This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and ... -
Dissociation of H2O at the vacancies of single-layer MoS2
(American Physical Society, 2012)Based on first-principles density functional theory and finite temperature molecular dynamics calculations, we predict that H 2O can be dissociated into its constituents O and H at specific vacancy defects of single-layer ... -
Effects of silicon and germanium adsorbed on graphene
(A I P Publishing LLC, 2010)Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many ... -
Electronic and magnetic properties of graphane nanoribbons
(American Physical Society, 2010)In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ... -
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 ... -
Functionalization of BN honeycomb structure by adsorption and substitution of foreign atoms
(2010)We carried out first-principles calculations within density-functional theory to investigate the structural, electronic, and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, ... -
Functionalization of single-layer Mos2 honeycomb structures
(American Chemical Society, 2011)Based on first-principles plane-wave calculations, we studied the functionalization of the two-dimensional single-layer MoS2 structure through adatom adsorption and vacancy defect creation. Minimum-energy adsorption sites ... -
High-capacity hydrogen storage by metallized graphene
(AIP Publishing, 2008)First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li 2s orbital is donated to ... -
Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations
(American Physical Society, 2009)Based on first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by ... -
Magnetization of graphane by dehydrogenation
(AIP Publishing, 2009)Using first principles calculations, we show that each hydrogen vacancy created at graphane surface results in a local unpaired spin. For domains of hydrogen vacancies the situation is, however, complex and depends on the ... -
Mechanical and electronic properties of MoS2 nanoribbons and their defects
(American Chemical Society, 2011)We present our study on atomic, electronic, magnetic, and phonon properties of the one-dimensional honeycomb structure of molybdenum disulfide (MoS 2) using the first-principles plane wave method. Calculated phonon frequencies ... -
Perpendicular growth of carbon chains on graphene from first-principles
(American Physical Society, 2011)Based on first-principles calculations we predict a peculiar growth process, where carbon adatoms adsorbed to graphene readily diffuse above room temperature and nucleate segments of linear carbon chains attached to graphene. ... -
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 ... -
Structural, electronic, and magnetic properties of 3d transition metal monatomic chains: First-principles calculations
(American Physical Society, 2008)In this paper we investigated structural, electronic, and magnetic properties of 3d (light) transition metal atomic chains using first-principles pseudopotential plane-wave calculations. Infinite periodic linear, dimerized ...
