Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-088, 83190 Hermosillo, Sonora, México.
J Phys Chem A. 2012 May 31;116(21):5235-9. doi: 10.1021/jp3023925. Epub 2012 May 17.
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.
本文采用门槛方法来探究由古普塔半经验势定义的 Pt(1)Pd(12) 双金属团簇的势能表面。一系列遵循伯纳尔四面体螺旋模式的螺旋结构对应于 Pt(1)Pd(12)团簇的局部极小值，这些结构的存在区域描绘了能量景观的特征。在我们的搜索中发现了右旋和左旋手性形式。本文还报告了每个四面体的能量和结构细节，以及通过不连续性图分析，这些结构与全局最小的二十面体结构之间的跃迁概率。
