TY - JOUR
T1 - Tetrahelix conformations and transformation pathways in Pt 1Pd 12 clusters
AU - Pacheco-Contreras, Rafael
AU - Dessens-Félix, Maribel
AU - Borbón-González, Dora J.
AU - Paz-Borbón, L. Oliver
AU - Johnston, Roy L.
AU - Schön, J. Christian
AU - Posada-Amarillas, Alvaro
PY - 2012/5/31
Y1 - 2012/5/31
N2 - The threshold method is used to explore the potential energy surface of the Pt 1Pd 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 1Pd 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.
AB - The threshold method is used to explore the potential energy surface of the Pt 1Pd 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 1Pd 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.
UR - http://www.scopus.com/inward/record.url?scp=84861754859&partnerID=8YFLogxK
U2 - 10.1021/jp3023925
DO - 10.1021/jp3023925
M3 - Artículo
AN - SCOPUS:84861754859
SN - 1089-5639
VL - 116
SP - 5235
EP - 5239
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 21
ER -