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-institutet

University of Birmingham

Lauro Oliver Paz-Borbon

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

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)

Vol. 5 2 646-652

Ämneskategorier

Kemi

DOI

10.1039/c2nr32517a

Mer information

Senast uppdaterat

2018-02-28