Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

CrystEngComm

ISSN

1466-8033

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

3078-3084

Kód UT WoS článku

000403000100015

EID výsledku v databázi Scopus

2-s2.0-85021665156