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 (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

R. L. Johnston

University of Birmingham

J. C. Schon

Max Planck-institutet

A. Posada-Amarillas

Universidad de Sonora

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 116 21 5235-5239

Ämneskategorier

Fysikalisk kemi

DOI

10.1021/jp3023925