Theoretical Study of the Structures and Chemical Ordering of Palladium–Gold Nanoalloys Supported on MgO(100)

2012 ◽  
Vol 117 (1) ◽  
pp. 293-301 ◽  
Author(s):  
Ramli Ismail ◽  
Riccardo Ferrando ◽  
Roy L. Johnston
Keyword(s):  
Theoretical Study ◽  
Chemical Ordering

A theoretical study on chemical ordering of 38-atom trimetallic Pd–Ag–Pt nanoalloys

2020 ◽  
Vol 29 (7) ◽  
pp. 077801
Author(s):  
Songül Taran ◽  
Ali Kemal Garip ◽  
Haydar Arslan
Keyword(s):  
Theoretical Study ◽  
Chemical Ordering

scholarly journals Chemical ordering and surface segregation in Ni1-cPtc system: A theoretical study from the alloys to the nanoalloys

2019 ◽  
Vol 14 ◽  
pp. 102493
Author(s):  
Abir Hizi ◽  
Hedi Garbouj ◽  
Christine Mottet ◽  
Moncef Said
Keyword(s):  
Surface Segregation ◽  
Theoretical Study ◽  
Chemical Ordering ◽  
System A

Theoretical study of the structures and chemical ordering of CoPd nanoalloys supported on MgO(001)

2016 ◽  
Vol 27 (12) ◽  
pp. 1650146 ◽  
Author(s):  
Songul Taran ◽  
Ali Kemal Garip ◽  
Haydar Arslan
Keyword(s):  
Global Optimization ◽  
Surface Science ◽  
Theoretical Study ◽  
Optimization Method ◽  
Excess Energy ◽  
Oxide Surface ◽  
Atomistic Model ◽  
Global Optimization Method ◽  
Chemical Ordering ◽  
Basin Hopping

Metal nanoalloys on oxide surface are a widely studied topic in surface science and technology. In this study, the structures of CoPd nanoalloys adsorbed on MgO(001) have been searched by basin-hopping global optimization method within an atomistic model. Two different sizes (34 and 38 atom) have been considered for all compositions of CoPd/MgO(001) nanoalloys. Co and Pd atoms, for all the compositions, have cube-on-cube (001) epitaxy with substrate at interface. For both sizes, we have found that Pd rich composition nanoalloys have three layers, Co rich composition nanoalloys have four layers in morphology. Excess energy and second difference in energy analyzes have been performed to investigate the relative stability of nanoalloys with respect to their size and composition.

Theoretical study of the structures and chemical ordering of cobalt–palladium nanoclusters

2015 ◽  
Vol 17 (42) ◽  
pp. 28311-28321 ◽  
Author(s):  
Haydar Arslan ◽  
Ali Kemal Garip ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Global Optimization ◽  
Theoretical Study ◽  
Empirical Potential ◽  
Chemical Ordering ◽  
Binary Clusters

Global optimization of 1 : 1 compositions of (Co–Pd)N/2 up to N = 150 and all compositions of 34- and 38-atom binary clusters has been performed using a genetic algorithm, coupled with the Gupta empirical potential to model interatomic interactions.

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