Endohedrally doped cage clusters
J Zhao, Q Du, S Zhou, V Kumar - Chemical Reviews, 2020 - ACS Publications
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 …
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
The BigDFT project was started in 2005 with the aim of testing the advantages of using a
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …
B 38: an all-boron fullerene analogue
Fullerene-like structures formed by elements other than carbon have long been sought.
Finding all-boron (B) fullerene-like structures is challenging due to the geometrical …
Finding all-boron (B) fullerene-like structures is challenging due to the geometrical …
First theoretical framework of superalkali metals [M3X (M= Li, Na, k; X= O, S, F, N)] doped all-boron B38 nanocluster: A promising class of nonlinear optical materials …
Develo** highly efficient nonlinear optical (NLO) materials is an area of frontier research.
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
For the first time, all-boron fullerene analogue B38 nanocluster is utilized for creating highly …
Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon
Using the minima hop** global geometry optimization method on the density functional
potential energy surface we show that the energy landscape of boron clusters is glasslike …
potential energy surface we show that the energy landscape of boron clusters is glasslike …
Unfolding the fullerene: nanotubes, graphene and poly‐elemental varieties by simulations
Recent research progress in nanostructured carbon has built upon and yet advanced far
from the studies of more conventional carbon forms such as diamond, graphite, and perhaps …
from the studies of more conventional carbon forms such as diamond, graphite, and perhaps …
B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals
B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by
validated density functionalsa) | The Journal of Chemical Physics | AIP Publishing Skip to Main …
validated density functionalsa) | The Journal of Chemical Physics | AIP Publishing Skip to Main …
Predicting experimentally stable allotropes: Instability of penta-graphene
In recent years, a plethora of theoretical carbon allotropes have been proposed, none of
which has been experimentally isolated. We discuss here criteria that should be met for a …
which has been experimentally isolated. We discuss here criteria that should be met for a …
Stabilization of fullerene-like boron cages by transition metal encapsulation
The stabilization of fullerene-like boron (B) cages in the free-standing form has been long
sought after and a challenging problem. Studies that have been carried out for more than a …
sought after and a challenging problem. Studies that have been carried out for more than a …
Optimized energy landscape exploration using the ab initio based activation-relaxation technique
Unbiased open-ended methods for finding transition states are powerful tools to understand
diffusion and relaxation mechanisms associated with defect diffusion, growth processes, and …
diffusion and relaxation mechanisms associated with defect diffusion, growth processes, and …