Electron‐deficient small boron rings are unique in their formation of σ‐and π‐delocalized
electron systems as well as the avoidance of “classical” structures with two‐center‐two …

Elektronen‐defizitäre kleine Borringe sind einzigartig durch ihre σ‐und π‐delokalisierten
Elektronensysteme sowie die Vermeidung “klassischer” elektronischer Strukturen mit Zwei …

Molecular dynamics simulations, via an empirical potential, have been performed in order to
investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of …

Based upon comprehensive theoretical investigations and known experimental
observations, we predict the existence of the double-chain planar D2h B4H2 (1), C2h B8H2 …

Density functional theory (DFT) B3LYP at 6-311++ G (d, p) level is employed to optimize the
structures of AlBn (n= 1–14) microclusters. Analysis of the energetic and structural stability of …

Borohydrides have seen renewed interest due to their ability to store and carry a high weight
percentage of hydrogen, making them desirable materials for large-scale and long-duration …

Reaction of a ditriflatodiborane compound with the Lewis acids AlCl3 or GaCl3 leads to
abstraction of the two triflate substituents and dimerization of the resulting dicationic …

The energetic and structural stabilities of Al 3 BH 2n (n= 0–6) clusters are investigated using
ab initio calculations. Structural isomers are found using the stochastic search method to …

Potential energy surfaces of anionic B6H y clusters were sampled using the coalescence
kick method. We found that the planar to three-dimensional transition occurs in this system …

The electronic and structural properties of a series of boron oxide clusters, B 5 O−, B 6 O 2−,
and B 7 O 3−, are studied using photoelectron spectroscopy and density functional …