DFT study of the structures and energetics of 98-atom AuPd clusters
Artikel i vetenskaplig tidskrift, 2013
The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.
hydrogenation
atoms
catalysts
bimetallic nanoparticles
palladium-gold
nanoalloys
global optimization
pd
Författare
A. Bruma
University of Birmingham
R. Ismail
Max-Planck-Gesellschaft
University of Birmingham
Lauro Oliver Paz-Borbon
Chalmers, Teknisk fysik, Kemisk fysik
Kompetenscentrum katalys
H. Arslan
Zonguldak Karaelmas Universitesi
G. Barcaro
Istituto Per I Processi Chimico Fisici, Pisa
A. Fortunelli
Istituto Per I Processi Chimico Fisici, Pisa
Z. Y. Li
University of Birmingham
R. L. Johnston
University of Birmingham
Nanoscale
2040-3364 (ISSN) 2040-3372 (eISSN)
Vol. 5 2 646-652Ämneskategorier
Kemi
DOI
10.1039/c2nr32517a