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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

<a href="/cs/project/GJ15-00859Y" target="_blank" >GJ15-00859Y: Design nových funkčních materiálů, a cest pro jejich přípravu atom po atomu, pomocí pokročilého počítačového modelování</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Applied Physics

ISSN

0021-8979

e-ISSN

—

Svazek periodika

121

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

„225303-1“-„225303-10“

Kód UT WoS článku

000403291200038

EID výsledku v databázi Scopus

2-s2.0-85020729238