Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4903188
Keywords
-
Funding
- Engineering and Physical Sciences Research Council (EPSRC(U.K)) [EP/J010804/1]
- Israel Science Foundation (ISF) [391/12]
- COST action [MP0903]
- EPSRC [EP/L000202]
- Office of Science and Technology through EPSRC's High End Computing Programme
- EPSRC [EP/L000202/1, EP/J010804/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J010804/1, EP/L000202/1] Funding Source: researchfish
Ask authors/readers for more resources
Chemical ordering in magic-number palladium-iridium nanoalloys has been studied by means of density functional theory (DFT) computations, and compared to those obtained by the Free Energy Concentration Expansion Method (FCEM) using derived coordination dependent bond energy variations (CBEV), and by the Birmingham Cluster Genetic Algorithm using the Gupta potential. Several compositions have been studied for 38-and 79-atom particles as well as the site preference for a single Ir dopant atom in the 201-atom truncated octahedron (TO). The 79- and 38-atom nanoalloy homotops predicted for the TO by the FCEM/CBEV are shown to be, respectively, the global minima and competitive low energy minima. Significant reordering of minima predicted by the Gupta potential is seen after reoptimisation at the DFT level. (C) 2014 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
