Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters
Research output: Contribution to journal › Article › peer-review
Colleges, School and Institutes
- Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-088, 83190 Hermosillo, Sonora, México.
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.
|Number of pages||5|
|Journal||The Journal of Physical Chemistry A|
|Publication status||Published - 31 May 2012|