Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters

Research output: Contribution to journalArticlepeer-review

Authors

  • Rafael Pacheco-Contreras
  • Maribel Dessens-Félix
  • Dora J Borbón-González
  • L Oliver Paz-Borbón
  • J Christian Schön
  • Alvaro Posada-Amarillas

Colleges, School and Institutes

External organisations

  • Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-088, 83190 Hermosillo, Sonora, México.

Abstract

The threshold method is used to explore the potential energy surface of the Pt(1)Pd(12) 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 Pt(1)Pd(12) 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.

Details

Original languageEnglish
Pages (from-to)5235-9
Number of pages5
JournalThe Journal of Physical Chemistry A
Volume116
Issue number21
Publication statusPublished - 31 May 2012