Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters

Pacheco-Contreras, R.; Dessens-Felix, M.; Borbon-Gonzalez, D. J.; Paz-Borbon, L. O.; Johnston, R. L.; Schön, J. C.; Posada-Amarillas, A.

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Tetrahelix Conformations and Transformation Pathways in Pt₁Pd₁₂ Clusters

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Pacheco-Contreras, R., Dessens-Felix, M., Borbon-Gonzalez, D. J., Paz-Borbon, L. O., Johnston, R. L., Schön, J. C., et al. (2012). Tetrahelix Conformations and Transformation Pathways in Pt₁Pd₁₂ Clusters. Journal of Physical Chemistry A, 116(21), 5235-5239.

Cite as: https://hdl.handle.net/21.11116/0000-000E-C238-8

Abstract

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.