Browsing by Keywords "Binding energy"
Now showing items 1-20 of 34
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Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons
(Taylor and Francis, 2012)We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density ... -
Alkali metal intercalation in MXene/Graphene heterostructures: a new platform for ion battery applications
(American Chemical Society, 2019)The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali ... -
Amorphous to tetragonal zirconia anostructures and evolution of valence and core regions
(American Chemical Society, 2015)In this report, we study the evolution of valence band (VB) structure during a controlled amorphous to tetragonal transformation of ZrO2 core-shell nanostructures fabricated from electrospun nanofiber template (at 130, ... -
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 strings of group IV, III-V, and II-VI elements
(American Institute of Physics, 2004)A systematic first-principles study of atomic strings made by group IV, III-V, and II-VI elements has revealed interesting mechanical, electronic, and transport properties. The double bond structure underlies their unusual ... -
Charging/discharging dynamics of CdS and CdSe films under photoillumination using dynamic x-ray photoelectron spectroscopy
(A I P Publishing LLC, 2010)Thin films of CdS and CdSe are deposited on HF-cleaned Si O2 /Si substrates containing ∼5 nm thermally grown silicon oxide. x-ray photoelectron spectroscopy (XPS) data of these films are collected in a dynamic mode, which ... -
Charging/discharging of Au (core)/silica (shell) nanoparticles as revealed by XPS
(American Chemical Society, 2005)By recording XPS spectra while applying external voltage stress to the sample rod, we can control the extent of charging developed on core-shell-type gold nanoparticles deposited on a copper substrate, in both steady-state ... -
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 ... -
Communication: Enhancement of dopant dependent x-ray photoelectron spectroscopy peak shifts of Si by surface photovoltage
(2011)Binding energies measured by x-ray photoelectron spectroscopy (XPS) are influenced by doping, since electrons are transferred to (p-type) and from (n-type) samples when they are introduced into the spectrometer, or brought ... -
Differential charging in SiO2/Si systems as determined by XPS
(American Chemical Society, 2004)The Si2p binding and the SiKLL kinetic energy difference between the SiO2 layer and Si substrate is shown to be influence by application of external voltage bias to the sample holder due to the differential charging as was ... -
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 ... -
Electrical properties from photoinduced charging on Cd-doped (100) surfaces of CuInSe2 epitaxial thin films
(AVS Science and Technology Society, 2016)The photoresponse of Cd-doped CuInSe2 (CIS) epitaxial thin films on GaAs(100) was studied using x-ray photoelectron spectroscopy under illumination from a 532 nm laser between sample temperatures of 28-260 °C. The initial, ... -
Electronic structure of conducting organic polymers: insights from time-dependent density functional theory
(John Wiley & Sons Ltd., 2014)Conducting organic polymers (COPs) became an active field of research after it was discovered how thin films rather than insoluble infusible powders can be produced. The combination of the properties of plastics with those ... -
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 ... -
First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
(Elsevier, 2013)The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band ... -
Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
(Elsevier, 2015)The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer ... -
In vitro biocompatibility of plasma-aided surface-modified 316L stainless steel for intracoronary stents
(Institute of Physics Publishing, 2010)316L-type stainless steel is a raw material mostly used for manufacturing metallic coronary stents. The purpose of this study was to examine the chemical, wettability, cytotoxic and haemocompatibility properties of 316L ... -
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), ... -
A photoelectron spectroscopic investigation of conducting polypyrolle-polyamide composite film
(Elsevier, 1995-04)X-ray photoelectron spectrum of the electrochemically prepared polypyrrole and polypyrrole-polyamide composite films exhibit an additional strong high binding energy peak at 402.0 eV corresponding to N+ moieties. Intensity ... -
Response of polyelectrolyte layers to the SiO2 substrate charging as probed by XPS
(2009)A single layer of the Cationic polyelectrolyte poly(allyamine) hydrochloride (PAH) deposited, using the layer-by-layer technique, on a silicon substrate containing 5 nm oxide layer is investigated by XPS while applying an ...
