Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters

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

doi:10.1021/jp3023925

Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters

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

Chemistry

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

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.

Original language	English
Pages (from-to)	5235-9
Number of pages	5
Journal	The Journal of Physical Chemistry A
Volume	116
Issue number	21
DOIs	https://doi.org/10.1021/jp3023925
Publication status	Published - 31 May 2012

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title = "Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters",

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.",

author = "Rafael Pacheco-Contreras and Maribel Dessens-F{\'e}lix and Borb{\'o}n-Gonz{\'a}lez, \{Dora J\} and Paz-Borb{\'o}n, \{L Oliver\} and Johnston, \{Roy L\} and Sch{\"o}n, \{J Christian\} and Alvaro Posada-Amarillas",

year = "2012",

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doi = "10.1021/jp3023925",

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T1 - Tetrahelix conformations and transformation pathways in Pt1Pd12 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(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.

AB - 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.

U2 - 10.1021/jp3023925

DO - 10.1021/jp3023925

M3 - Article

C2 - 22559786

SN - 1089-5639

VL - 116

SP - 5235

EP - 5239

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 21

ER -

Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters

Abstract

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