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Structural evolution of small gold clusters doped by one and two boron atoms |
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| Authors: | Rafael Grande‐Aztatzi Paulina R. Martínez‐Alanis José Luis Cabellos Edison Osorio Ana Martínez Gabriel Merino |
| Affiliation: | 1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida, Mérida, Yucatán, México;2. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Coyoacán 04510, México City, D.F., México;3. Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal, Medellín, Colombia |
| Abstract: | The potential energy surfaces (PES) of a series of gold–boron clusters with formula AunB (n = 1–8) and AumB2 (m = 1–7) have been explored using a modified stochastic search algorithm. Despite the complexity of the PES of these clusters, there are well‐defined growth patterns. The bonding of these clusters is analyzed using the adaptive natural density partitioning and the natural bonding orbital analyses. Reactivity is studied in terms of the molecular electrostatic potential. © 2014 Wiley Periodicals, Inc. |
| Keywords: | gold clusters boron clusters chemical bond potential energy surfaces |