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

Authors :: Grande-Aztatzi R
Martínez-Alanis PR
Cabellos JL
Osorio E
Martínez A
Merino G
Source :: Journal of computational chemistry [J Comput Chem] 2014 Dec 15; Vol. 35 (32), pp. 2288-96. Date of Electronic Publication: 2014 Oct 03.
Publication Year :: 2014
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.<br /> (© 2014 Wiley Periodicals, Inc.)