Structural transformations in boron clusters induced by metal doping

J Barroso, S Pan, G Merino - Chemical Society Reviews, 2022 - pubs.rsc.org
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 …

Probing the nature of the transition-metal-boron bonds and novel aromaticity in small metal-doped boron clusters using photoelectron spectroscopy

TT Chen, LF Cheung, LS Wang - Annual Review of Physical …, 2022 - annualreviews.org
Photoelectron spectroscopy combined with quantum chemistry has been a powerful
approach to elucidate the structures and bonding of size-selected boron clusters (B n−) …

B 48−: a bilayer boron cluster

WJ Chen, YY Ma, TT Chen, MZ Ao, DF Yuan, Q Chen… - Nanoscale, 2021 - pubs.rsc.org
Size-selected negatively-charged boron clusters (Bn−) have been found to be planar or
quasi-planar in a wide size range. Even though cage structures emerged as the global …

Generalized octet rule with fractional occupancies for boron

S Xu, C He, Y Zhao, X Yang, H Xu - Journal of the American …, 2023 - ACS Publications
The octet rule is a fundamental theory in the chemical bonding of main-group elements,
which achieve stable configurations by gaining, losing, or sharing electrons. However, the …

Global optimization of chemical cluster structures: Methods, applications, and challenges

J Zhang, VA Glezakou - International Journal of Quantum …, 2021 - Wiley Online Library
Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …

Monovalent lanthanide (I) in borozene complexes

WL Li, TT Chen, WJ Chen, J Li, LS Wang - Nature Communications, 2021 - nature.com
Lanthanide (Ln) elements are generally found in the oxidation state+ II or+ III, and a few
examples of+ IV and+ V compounds have also been reported. In contrast, monovalent Ln (+ …

Be4B12+: A Covalently Bonded Archimedean Beryllo‐Borospherene

X Dong, Y Liu, X Liu, S Pan, Z Cui… - Angewandte …, 2022 - Wiley Online Library
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 …

Spherical trihedral metallo-borospherenes

TT Chen, WL Li, WJ Chen, XH Yu, XR Dong, J Li… - Nature …, 2020 - nature.com
The discovery of borospherenes unveiled the capacity of boron to form fullerene-like cage
structures. While fullerenes are known to entrap metal atoms to form endohedral …

A bottom-up approach from medium-sized bilayer boron nanoclusters to bilayer borophene nanomaterials

QQ Yan, T Zhang, YY Ma, Q Chen, YW Mu, SD Li - Nanoscale, 2022 - pubs.rsc.org
Inspired by the experimentally observed bilayer B48−/0 and theoretically predicted bilayer
B50–B72 and based on extensive density functional theory calculations, we report herein a …

Structural evolution and relative stability of vanadium-doped boron clusters

Z Xiang, Z Luo, J Bi, S Jin, Z Zhang… - Journal of Physics …, 2022 - iopscience.iop.org
Cluster is the intermediate of individual atom and larger agglomeration. The structural
evolutions of clusters are critically important to explore the physical properties of bulk solids …