Conspectus Boron is an interesting element with unusual polymorphism. While three-
dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are …

Conspectus Isolated boron clusters exhibit many intriguing properties, which have only
recently been unfolding with the hand-in-hand advancement of state-of-the-art experimental …

Photoelectron spectroscopy (PES) in combination with computational chemistry has been
used systematically over the past decade to elucidate the structures and chemical bonding …

Clusters of boron atoms exhibit intriguing size-dependent structures and chemical bonding
that are different from bulk boron and may lead to new boron-based nanostructures. We …

Two low‐lying structures are unveiled for the Be6B11− nanocluster system that are virtually
isoenergetic. The first, triple‐layered cluster has a peripheral B11 ring as central layer, being …

A quasi-planar member of the so-called 'Wankel motor'family, B182−, is found. This boron
cluster is an electronically stable dianion and a concentric doubly σ-and π-aromatic system …

In this work, we analyzed the bonding and fluxional character of the global minimum of
CAl11−. Its structure is formed by two stacked layers, one of them resembles the well-known …

Several of the lowest energy structures of small and medium sized boron clusters are two-
dimensional systems made up of a pair of concentric rings. In some cases, the barriers to the …

The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal
and four heptagonal rings. Born-Oppenheimer Molecular Dynamics simulations show that …

DFT TPSSh/6-311+ G (d) calculations are carried out on a series of 2D and 3D forms of Bn,
n= 20, 22 and 24 in different charge states. For a certain size, the relative energy within a …