The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …

Because of their interesting structures and bonding and potentials as motifs for new
nanomaterials, size-selected boron clusters have received tremendous interest in recent …

The atomistic structures of solid–solid interfaces are of fundamental interests for
understanding physical properties of interfacial materials. However, determination of …

The mechanical properties of 2D boron—borophene—are studied by first‐principles
calculations. The recently synthesized borophene with a 1/6 concentration of hollow …

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 …

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

Chirality plays an important role in chemistry, biology, and materials science. The recent
discovery of the B40–/0 borospherenes marks the onset of a class of boron-based …

Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …

Free-standing boron nanocages or borospherenes have been observed recently for B 40−
and B 40. There is evidence that a family of borospherenes may exist. However, the smallest …

Ab initio structure prediction methods have been nowadays widely used as powerful tools
for structure searches and materials discovery. However, they are generally restricted to …