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.

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

“…Recently, using a modified stochastic search algorithm, Aztatzi et al 33 According to the observations of boron doping Al, Ag and Au clusters, we conclude that the boron doping has considerable influence on the structural and electronic properties of these metal or transition metal clusters. The current results greatly advanced our understanding on the structural and electronic properties of boron doped silver clusters.…”

Coaxial Triple‐Layered versus Helical Be6B11− Clusters: Dual Structural Fluxionality and Multifold Aromaticity

“…Structural searches of Be 6 B 11 À were performedusing the CK [21,22] and Bilatu [23,24] programs,i nc ombination with manual structural constructions.O ver 8000 stationary points (for singlet and triplet states) were probed at the PBE0/LanL2DZ level. Candidate lowlying isomers were further optimized using the PBE0-D3 method with def2-TZVP basis set.…”

“…Further exploration was carried out using the Cuckoo search algorithm as implemented in the Bilatu code. [23,24] Low-lying isomers were subsequently reoptimized at the PBE0-D3/def2-TZVP level, in which dispersion is included in the functional. Thel ow-energy structures (1-20) are collected in the Supporting Information, Figure S1.…”

Structure and Bonding in CE5− (E=Al–Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon

“…Herein, a Kick heuristic, as implemented in Bilatu, was used for an extensive exploration of the singlet and triplet CE 5 − (E=Al, Ga, In, Tl) PESs. The details of Bilatu are properly described elsewhere . The PBE0/def2‐SVP level was employed for the initial screening.…”

“…The details of Bilatu are properly described elsewhere. [32][33][34] The PBE0/def2-SVP [35,36] level was employed for the initial screening. The structures obtained were reminimized and characterized at the PBE0/def2-TZVP [35,36] level, including the Grimme D3 dispersion scheme.…”