Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters
Journal article, 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

Author

R. Pacheco-Contreras

University of Sonora

M. Dessens-Felix

University of Sonora

D. J. Borbon-Gonzalez

University of Sonora

Lauro Oliver Paz-Borbon

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

R. L. Johnston

University of Birmingham

J. C. Schon

Max Planck Institute

A. Posada-Amarillas

University of Sonora

Journal of Physical Chemistry A

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

Vol. 116 21 5235-5239

Subject Categories

Physical Chemistry

DOI

10.1021/jp3023925

More information

Latest update

2/28/2018