Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters
Artikel i vetenskaplig tidskrift, 2012
The threshold method is used to explore the potential energy surface of the Pt1Pd12 bimetallic cluster, defined by the Gupta semiempirical potential. A set of helical structures, which follow a Bernal tetrahelix pattern, correspond to local minima for the Pt1Pd12 cluster, characterizing the region of the energy landscape where these structures are present. Both right-handed and left-handed chiral forms were discovered in our searches. Energetic and structural details of each of the tetrahelices are reported as well as the corresponding transition probabilities between these structures and with respect to the icosahedron-shaped global minimum structure via a disconnectivity graph analysis.
prediction
systems
crystalline
order
alloy clusters
nanoparticles
range
nanoalloy clusters
liquids
energy landscapes
Författare
R. Pacheco-Contreras
Universidad de Sonora
M. Dessens-Felix
Universidad de Sonora
D. J. Borbon-Gonzalez
Universidad de Sonora
Lauro Oliver Paz-Borbon
Kompetenscentrum katalys
Chalmers, Teknisk fysik, Kemisk fysik
R. L. Johnston
University of Birmingham
J. C. Schon
Max-Planck-Gesellschaft
A. Posada-Amarillas
Universidad de Sonora
Journal of Physical Chemistry A
1089-5639 (ISSN) 1520-5215 (eISSN)
Vol. 116 21 5235-5239Ämneskategorier
Fysikalisk kemi
DOI
10.1021/jp3023925