Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F17%3A43931874" target="_blank" >RIV/49777513:23520/17:43931874 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4985281" target="_blank" >http://dx.doi.org/10.1063/1.4985281</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4985281" target="_blank" >10.1063/1.4985281</a>
Alternative languages
Result language
angličtina
Original language name
Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study
Original language description
We investigate the oxidation of selected metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces by the density functional theory. We go through a wide range of (233 per metal) distributions of O atoms on a partially oxidized metal surface. First, we focus on the qualitative information whether the preferred distribution of O atoms is heterogeneous (stoichiometric oxide + metal) or homogeneous (substoichiometric oxide). We find that the former is energetically preferred, e.g., for Al, while the latter is energetically preferred, e.g., for Ti, Zr and Hf. Second, we provide the quantitative values of adsorption energies corresponding to the energetically preferred O atom distributions for various partial coverages of various metals by O. Third, we discuss and show an example of implications of the aforementioned findings for the understanding and simulations of sputtering.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10305 - Fluids and plasma physics (including surface physics)
Result continuities
Project
<a href="/en/project/GJ15-00859Y" target="_blank" >GJ15-00859Y: Design of new functional materials, and pathways for their atom-by-atom preparation, using advanced computer modelling</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Applied Physics
ISSN
0021-8979
e-ISSN
—
Volume of the periodical
121
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
„225303-1“-„225303-10“
UT code for WoS article
000403291200038
EID of the result in the Scopus database
2-s2.0-85020729238