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 …

A new class of beryllium‐boron clusters, beryllo‐borospherene, is described herein
theoretically. When beryllium is gradually added to the B12 motif, it undergoes drastic …

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 …

Lowest-energy structures, the distribution of isomers, and their molecular properties depend
significantly on geometry and temperature. Total energy computations using DFT …

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 …

A low‐lying structure is revealed for the CuB12− cluster, which is bowl‐shaped. It consists of
a triangular CuB2 base and a B10 rim. Molecular dynamics simulations indicates its …

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 …

We used the universal structure predictor: evolutionary xtallography (USPEX) method
conjugated with density functional theory (DFT) calculations to investigate the global search …

It has been shown in previous studies that the Be2B6 complex exhibits a triplet ground state
with double aromaticity. In this work, the stability, electronic structure, and aromaticity of the …

In this work, particle swarm optimization (CALYPSO) is combined with density functional
theory (DFT) to perform a comprehensive structure search for the Bn0/− Rb2 (n= 1–12) …