title: Structural evolution of small gold clusters doped by one and two boron atoms.
abstract: The potential energy surfaces (PES) of a series of gold-boron clusters with formula Aun B (n = 1-8) and Aum B2 (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.
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida, Km. 6 Antigua carretera a Progreso A.P. 73, Cordemex 97310, Mérida, Yucatán, México.
authors.forename: Rafael
authors.initials: R
authors.lastname: Grande-Aztatzi
authors.forename: Paulina R
authors.initials: PR
authors.lastname: Martínez-Alanis
authors.forename: José Luis
authors.initials: JL
authors.lastname: Cabellos
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
mesh_terms: D000465:Algorithms; D001895:Boron / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D055672:Static Electricity; D013269:Stochastic Processes
chemical_list: D006046:Gold; D001895:Boron
keywords: boron clusters; chemical bond; gold clusters; potential energy surfaces