Tungsten oxide nanowire on copper surfaces: a DFT model

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F16%3A10334329" target="_blank" >RIV/00216208:11320/16:10334329 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c6ra16993g" target="_blank" >http://dx.doi.org/10.1039/c6ra16993g</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c6ra16993g" target="_blank" >10.1039/c6ra16993g</a>

Result language
angličtina
Original language name
Tungsten oxide nanowire on copper surfaces: a DFT model
Original language description
We studied a model of a one dimensional tungsten oxide nanowire on a reconstructed Cu(110) surface by density functional theory calculations. The effect of oxygen vacancies on the electronic structure was analyzed (DOS). The nanowire equilibrium geometric configuration corresponds to tungsten oxide strips oriented along the Cu[1 (1) over bar0] direction, in which W-W distances are similar to the bulk data, in agreement with electron diffraction experiments. Bader charge analysis shows that the electron charge of the W atoms corresponds to a tungsten atom in the 6+ oxidation state. The presence of oxygen vacancies increases the electronic charge of the tungsten atoms. Formation of the oxygen vacancies by removal of terminal oxygen atoms is energetically favorable. Calculated PDOS shows stabilization of the tungsten states to lower energies due to the presence of oxygen vacancies.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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