In the last decades, experimental techniques in conjunction with theoretical analyses have
revealed the surprising structural diversity of boron clusters. Although the 2D to 3D transition …

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 …

By means of density functional theory (DFT) computations and global minimum search using
particle-swarm optimization (PSO) method, we predicted three FeB6 monolayers, namely α …

An intriguing structural transition from the quasi‐planar form of B12 cluster upon the
interaction with lithium atoms is reported. High‐level computations show that the lowest …

To understand the effect of magnesium atom doping on boron clusters, here we report the
lowest-lying energy structures and electronic properties of neutral and monoanionic …

Tackling the problem of global optimization is one of the most important domains that
physicists and chemists are working on. The use of soft computing (SC) techniques has …

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 …

Doping metal heteroatoms is an effective strategy to regulate the geometric and electronic
structure of boron based nanoclusters. However, the exploration of the ground state …

The lowest energy structures and electronic properties of Ptn clusters up to n= 17 are
investigated by using a genetic algorithm in combination with density functional theory …