Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Cs adsorption on Si(001) surface: An ab initio study
Download
index.pdf
Date
2005-11-01
Author
Shaltaf, R
Mete, E
Ellialtıoğlu, Süleyman Şinasi
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
141
views
67
downloads
Cite This
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation coverage corresponds to 1 ML adsorption with two Cs atoms occupying the double layer model sites. While the energy bands spectra of the 0.5 ML covered surface is of metallic nature, we found that 1 ML Cs adlayer leads to a semiconducting surface. The results for the electronic behavior and surface work function suggest that adsorption of Cs takes place via polarized covalent bonding. The nature of the Cs-Si bond shows a hybrid character of s-p type implying a limited charge transfer from the adsorbate to the substrate.
Subject Keywords
Electronic, Optical and Magnetic Materials
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/52184
Journal
PHYSICAL REVIEW B
DOI
https://doi.org/10.1103/physrevb.72.205415
Collections
Graduate School of Natural and Applied Sciences, Article
Suggestions
OpenMETU
Core
Mg adsorption on Si(001) surface from first principles
Shaltaf, R; Mete, E; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2004-03-01)
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2, and 1 monolayer (ML) coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent experiments. For the I ML coverage we have found that the most preferable configuration is when both Mg atoms on 2 x...
Modification of TiO2(001) surface electronic structure by Au impurity investigated with density functional theory
METE, ERSEN; GÜLSEREN, Oğuz; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2009-07-01)
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO2(001) surface. Due to the coordination with several level oxygens, Au atoms can be encapsulated inside TiO2 slab. Au is adsorbed over the surface Ti-O bond, so-called the bridge site on anatase TiO2(001) - 1 X 1 surface. However, for 0.25 monolayer coverage, Au atoms energetically prefer to stay at 0.64 angstrom above the midpoint of the two ...
THE EFFECT OF A 3RD COMPONENT IMPURITY-C ON THE HEAT-CAPACITY OF A3B-TYPE ORDERED ALLOYS
Mehrabov, Amdulla; MATYSINA, ZA (Wiley, 1989-12-01)
For the first time theoretical (in terms of the classical theory of ordering) and experimental (with the adiabatic calorimeter method) investigations are made of the effect of a third component impurity C on the heat capacity of A3B‐type ordered alloys with FCC structure. The effect of the impurities Mn, Cr, Mo, or W on the heat capacity of Ni3Fe alloys is analysed as an example. The comparison of the theoretical results with the experimental data shows good qualitative agreement.
Unified theory of linear instability of anisotropic surfaces and interfaces under capillary, electrostatic, and elastostatic forces: The regrowth of epitaxial amorphous silicon
Ogurtani, Tarik Omer (American Physical Society (APS), 2006-10-01)
The first-order unified linear instability analysis (LISA) of the governing equation for the evolution of surfaces and interfaces under capillary, electromigration (EM), and elastostatic forces is developed. A formal treatment of the thermomigration (Soret effect) driven by the nonuniform temperature distribution caused by exothermic phase transformation (growth) at the surface and interfacial layers is presented and its apparent influence on the capillary force in connection with the stability is also esta...
Electronic structure of the chainlike compound TlSe
Ellialtıoğlu, Süleyman Şinasi; Mete, E; Shaltaf, R; Allakhverdiev, K; Gashimzade, F; Nizametdinova, M; Orudzhev, G (American Physical Society (APS), 2004-11-01)
An ab initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe, which is of chainlike crystal geometry. The energy bands and effective masses along high symmetry directions, the density of states, and valence charge density distributions cut through various planes are presented. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons ...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
R. Shaltaf, E. Mete, and S. Ş. Ellialtıoğlu, “Cs adsorption on Si(001) surface: An ab initio study,”
PHYSICAL REVIEW B
, pp. 0–0, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52184.