Endohedrally doped cage clusters
The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …
Structural transformations in boron clusters induced by metal do**
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 …
revealed the surprising structural diversity of boron clusters. Although the 2D to 3D transition …
Probing the structures and bonding of size-selected boron and doped-boron clusters
Because of their interesting structures and bonding and potentials as motifs for new
nanomaterials, size-selected boron clusters have received tremendous interest in recent …
nanomaterials, size-selected boron clusters have received tremendous interest in recent …
CALYPSO structure prediction method and its wide application
Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …
materials and planetary science, and it will inevitably play a critical role in accelerating …
Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface
Ab initio structure prediction methods have been nowadays widely used as powerful tools
for structure searches and materials discovery. However, they are generally restricted to …
for structure searches and materials discovery. However, they are generally restricted to …
Geometric and electronic diversity of metal doped boron clusters
B Chen, K He, W Dai, GL Gutsev… - Journal of Physics …, 2023 - iopscience.iop.org
Being intermediate between small compounds and bulk materials, nanoparticles possess
unique properties different from those of atoms, molecules, and bulk matter. In the past two …
unique properties different from those of atoms, molecules, and bulk matter. In the past two …
Observation of a metal-centered B 2-Ta@ B 18− tubular molecular rotor and a perfect Ta@ B 20− boron drum with the record coordination number of twenty
Observation of a metal-centered B 2 -Ta@B 18 − tubular molecular rotor and a perfect Ta@B 20
− boron drum with the record coordination number of twent ... - Chemical Communications (RSC …
− boron drum with the record coordination number of twent ... - Chemical Communications (RSC …
Li 2 B 24: the simplest combination for a three-ring boron tube
Herein we introduce a strategy employing lithium atoms as a scaffold to stabilize an embryo
for boron tubes. The systematical exploration of the potential energy surface via evolutionary …
for boron tubes. The systematical exploration of the potential energy surface via evolutionary …
A density functional investigation on the structures, electronic, spectral and fluxional properties of VB20-cluster
By using a joint experimental and first principle calculation, in 2017, Li's group reported a
tubular molecular rotor, TaB 20-, which possesses a Ta-centred eighteen-membered drum …
tubular molecular rotor, TaB 20-, which possesses a Ta-centred eighteen-membered drum …
Probing the Structural Evolution and Stabilities of Medium-Sized MoBn0/– Clusters
P Li, X Du, JJ Wang, C Lu, H Chen - The Journal of Physical …, 2018 - ACS Publications
The intriguing electronic bonding properties of transition-metal-doped boron clusters have
made them the subject of increased attention. However, the structures and stabilities of …
made them the subject of increased attention. However, the structures and stabilities of …