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 …

Clusters, an aggregation of several to thousands of atoms, molecules, or ions, are the
building blocks of novel functional materials by atomic manufacturing and exhibit excellent …

The structural and stability properties of Cu-doped boron clusters (B n Cu with n= 1–12) are
investigated by the SCG (systematic growth algorithm) method in combination with density …

Prediction of the lowest energy structure for transition metal clusters and related systems is
fundamental in cluster science. Advances in the structure search methods have reduced the …

Quantum chemical calculations are carried out to design highly symmetric-doped boron
clusters by employing the transition metal behavior of heavier alkaline earth (Ae= Ca, Sr …

Context To gain a deeper understanding of zinc-doped boron clusters, theoretical
calculations were performed to investigate the size effects and electronic properties of zinc …

After an exhaustive exploration of the potential energy surface of B12E− and B12E2 (E= Li–
Cs) systems, it was found that for the anionic series, a cage-type and a quasi-planar …

Boron-based nanoclusters show unique geometric structures, nonclassical chemical
bonding, and dynamic structural fluxionality. We report here on the theoretical prediction of a …

The beryllium-doped Be3B11− cluster has two nearly isoenergetic isomers, adopting the
smallest trihedral spherical geometries with a boron single-chain skeleton. The B11 skeleton …

Tubular boron clusters represent a class of extremely unusual geometries that can be
regarded as a key indicator for the 2D-to-3D boron structural evolution as well as the …