Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368342" target="_blank" >RIV/00216208:11310/17:10368342 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/c7ce00203c" target="_blank" >https://doi.org/10.1039/c7ce00203c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7ce00203c" target="_blank" >10.1039/c7ce00203c</a>
Alternative languages
Result language
angličtina
Original language name
Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics
Original language description
The promising application of CuS (covellite) nanoparticles in the biomedical field has motivated the present work with the aim of studying the stability of stoichiometric CuS surfaces and nanoparticles (NPs) under different conditions of pressure (p), temperature (T), and sulfur chemical potential (mu(S)) by computational techniques using the density functional theory (DFT) formalism. Using the ab initio atomistic thermodynamic approach, the stability of several CuS surfaces is investigated by means of the linear relationship between surface energy gamma and mu(S). A mixed surface labeled (001)-Cu/S has emerged as the most stable in all chemical potential ranges, whereas the surfaces with rich sulfur terminations labeled (020)-S, (100)-S, and (001)-S-2 are stable depending on the thermodynamic conditions. Additionally, we also investigate the composition and shape of CuS NPs as a function of mu(S) using the Wulff construction method. These NPs show cylindrical and hexagonal prism shapes with top and bottom surfaces formed by (001)-Cu/S facets and the other surfaces are constituted by other facets depending on mu(S). Our description of the NPs, consistent with the reported experimental evidence, contributes significantly to the knowledge of CuS surfaces of the nanoparticle facets.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
CrystEngComm
ISSN
1466-8033
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
22
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
3078-3084
UT code for WoS article
000403000100015
EID of the result in the Scopus database
2-s2.0-85021665156