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Structural evolution of small gold clusters doped by one and two boron atoms
Author(s) -
GrandeAztatzi Rafael,
MartínezAlanis Paulina R.,
Cabellos José Luis,
Osorio Edison,
Martínez Ana,
Merino Gabriel
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23748
Subject(s) - boron , cluster (spacecraft) , molecular orbital , doping , chemical physics , computational chemistry , chemistry , reactivity (psychology) , materials science , molecule , computer science , organic chemistry , medicine , alternative medicine , optoelectronics , pathology , programming language
The potential energy surfaces (PES) of a series of gold–boron clusters with formula Au n B ( n = 1–8) and Au m B 2 ( 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.