Stabilization Effect of Surface Impurities on the Structure of Ultrasmall ZrO2 Nanoparticles: An Ab-Initio Study

Journal of Physical Chemistry C

Volumn 119, Issue 27, 2015, Pages 15618-15626

  Grena, Roberto ^a   Masson, Olivier ^b   Portal, Laura ^b   Rémondière, Fabien ^b   Berghout, Abid ^b   Jouin, Jenny ^b   Thomas, Philippe ^b  

^a ENEA C R CASACCIA   (Italy)

^b UNIVERSITY OF LIMOGES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CERIUM OXIDE; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; MOLECULES; NANOPARTICLES; TITANIUM DIOXIDE; ZIRCONIA;

AB INITIO SIMULATIONS; CAR-PARRINELLO MOLECULAR-DYNAMICS; CHEMICAL COMPOSITIONS; DISORDERED STRUCTURES; ENERGY MINIMIZATION; NANOCRYSTAL STRUCTURES; PAIR DISTRIBUTION FUNCTIONS; STABILIZATION EFFECTS;

STRUCTURAL OPTIMIZATION;

EID: 84936874501     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b00684     Document Type: Article

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