Structural evolution of small gold clusters doped by one and two boron atoms

Rafael Grande-Aztatzi, Paulina R. Martínez-Alanis, José Luis Cabellos, Edison Osorio, Ana Martínez, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

30 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)2288-2296
Número de páginas9
PublicaciónJournal of Computational Chemistry
Volumen35
N.º32
DOI
EstadoPublicada - 1 dic 2014

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    Grande-Aztatzi, R., Martínez-Alanis, P. R., Cabellos, J. L., Osorio, E., Martínez, A., & Merino, G. (2014). Structural evolution of small gold clusters doped by one and two boron atoms. Journal of Computational Chemistry, 35(32), 2288-2296. https://doi.org/10.1002/jcc.23748