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Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters

R. Pacheco-Contreras ; M. Dessens-Felix ; D. J. Borbon-Gonzalez ; Lauro Oliver Paz Borbon (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; R. L. Johnston ; J. C. Schon ; A. Posada-Amarillas
Journal of Physical Chemistry A (1089-5639). Vol. 116 (2012), 21, p. 5235-5239.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: energy landscapes, nanoalloy clusters, alloy clusters, liquids, nanoparticles, systems, range, order, crystalline, prediction



Denna post skapades 2012-07-02.
CPL Pubid: 159880

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)

Ämnesområden

Fysikalisk kemi

Chalmers infrastruktur