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 …

Density functional theory (DFT) calculations using the PBE0-D3 functional and the 6–31+ G
(d) basis set were carried out to determine the potential application of newly experimentally …

Herein the performance of a modification within the hybrid algorithm implemented in the
AUTOMATON program is introduced and evaluated. For the creation of the initial population …

The structure, stability, charge transfer, and chemical bonding properties of palladium-doped
magnesium clusters, PdMg n (n= 2–20), are comprehensively researched by CALYPSO …

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 …

The spherical trihedral metallo-borospherene D 3 h B18Ln3–(Ln= La, Tb), in which both Ln
and B atoms are integral parts of the cage surface, represents a brand new geometric …

Transition metal-doped boron clusters have attracted much attention due to the novelty of
electronic properties and structural evolution in recent years. In this work, we use the …

The starting point to understanding cluster properties is the putative global minimum and all
the nearby local energy minima; however, locating them is computationally expensive and …

Herein, using universal structure predictor: evolutionary xtallography (USPEX) method,
followed by density functional theory (DFT) calculations, we performed global searches for …