Structural effects of alkali-metals on the B₁₂ skeleton

Abstract

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 structure, very...

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures

“…We compute the T 1 diagnostic to determine if the energy evaluation scheme is properly described by a single reference method of the Be 4 B 8 cluster or contains a multireference character. Our results confirm that the computed T 1 diagnostic values are below the recommended threshold of 0.02 [ 122 , 129 ] for all low-energy isomers. Hernandez et al [ 122 ] found similar values for the T 1 descriptor in doped boron clusters.…”

“…Our multi-step strategy employs more accurate levels of theory applied to each step to arrive at the most stable lowest-lying isomers. In the first step of our methodology, the code builds an initial random population of 3D structures (two hundred structures per atom of the Be 4 B 8 cluster), employing a strategy used in previous works [ 21 , 33 , 113 , 116 , 117 , 118 , 121 , 122 , 123 ]. The first optimization was carried out at the PBE0 [ 124 ]/LANL2DZ [ 125 ] level.…”

Triple‐ring tubular MB36 (M = Mg, Ca, Sr, Ba) with threefold aromaticity

“…A large number of studies have shown that metal modification can effectively compensate for the electron deficiency of boron and change the structures and properties of boron clusters [16‐33]. Joint photoelectron spectroscopy (PES) and first‐principles theory (FPT) investigations have shown that M©B n − (M = Co, Rh, Ir, Ru, Ta, Nb, n = 8–10) possess two dimensional (2D) wheels [16‐18].…”

“…Not only the type of the metals, the number of them also have significant influence on the structures of boron clusters [29‐33]. Two low‐lying isomers of binary Be 6 B 11 − : the coaxial triple‐layered cluster with structural fluxionality and helical cluster with multifold aromaticity, are anticipated to be co‐existence in the gas‐phase experiments [29].…”

“…Two low‐lying isomers of binary Be 6 B 11 − : the coaxial triple‐layered cluster with structural fluxionality and helical cluster with multifold aromaticity, are anticipated to be co‐existence in the gas‐phase experiments [29]. Except the alkaline‐earth metals, the structural effects of alkali‐metals on the B 12 skeleton were also explored systematacially [30]. The enhanced electrostatic interaction between Li + and boron skeleton results in highly stable Li n B 12 ( n = 1–3) clusters which are in quasi‐planar, tubular, and cage‐like structures, respectively [31].…”