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 …

Experimental and computational physics of fullerenes and their nanocomposites: Synthesis, thermo-mechanical characteristics and nanomedicine applications

E Ghavanloo, H Rafii-Tabar, A Kausar… - Physics Reports, 2023 - Elsevier
It is an established paradigm in the emerging fields of nanoscience, nanotechnology and
molecular engineering that a very important domain of fundamental research is associated …

Digitalizing Structure–Symmetry Relations at the Formation of Endofullerenes in Terms of Information Entropy Formalism

DS Sabirov, AA Tukhbatullina, IS Shepelevich - Symmetry, 2022 - mdpi.com
Information entropy indices are widely used for numerical descriptions of chemical
structures, though their applications to the processes are scarce. We have applied our …

Endohedral metallofullerenes: An unconventional core–shell coordination union

H Cong, B Yu, T Akasaka, X Lu - Coordination Chemistry Reviews, 2013 - Elsevier
Endohedral metallofullerenes (EMFs) are a novel class of metal–carbon hybrid molecules
consisting of a fullerene shell and a metal core. Because of the presence of the internal …

Electronic Structure, Aromaticity, and Magnetism of Minimum-Sized Regular Dodecahedral Endohedral Metallofullerenes Encapsulating Rare Earth Atoms

JM Zhang, HQ Wang, HF Li, XJ Mei, YH Zhang… - ACS …, 2024 - ACS Publications
A series of minimally sized regular dodecahedron-embedded metallofullerene REC20
clusters (RE= Sc, Y, La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) as basic units of nanoassembled …

Optical properties and quasiparticle band gaps of transition-metal atoms encapsulated by silicon cages

MIA Oliveira, R Rivelino, F de Brito Mota… - The Journal of …, 2014 - ACS Publications
Semiconductors assembled upon nanotemplates consisting of metal-encapsulating Si cage
clusters (M@ Si n) have been proposed as prospective materials for nanodevices. To make …

Smallest Endohedral Metallofullerenes [Mg@C20]n (n = 4, 2, 0, −2, and −4): Endo-Ionic Interaction in Superatoms

J Li, R Wang, W Huang, Y Zhu, BK Teo… - The Journal of Physical …, 2023 - ACS Publications
This work reports a series of endohedral metallofullerene superatoms [Mg@ C20] n, where
n= 4, 2, 0,− 2, and− 4. It was found that Mg transfers virtually all of its 3s electrons to the C20 …

Theoretical insights into the chemical bonding in actinide complexes

JP Dognon - Coordination Chemistry Reviews, 2014 - Elsevier
The chemical bonding in actinide compounds is usually analyzed by inspecting the shape
and the occupation of the orbitals or by calculating bond orders which are based on orbital …

Encapsulation of lawrencium into C60 fullerene: Lr@ C60 versus Li@ C60

AK Srivastava, SK Pandey, N Misra - Materials Chemistry and Physics, 2016 - Elsevier
Abstract The position of Lawrencium (Lr) in the periodic table has been debated several
times. It has been noticed that some fundamental properties of Lr differ from the other …

Th@C76. Computational characterization of larger actinide endohedral fullerenes

P Jin, C Liu, Y Li, L Li, Y Zhao - International Journal of …, 2018 - Wiley Online Library
The actinide endohedral fullerene Th@ C76 was successfully prepared in a very recent
experiment (Wang et al., J. Am. Chem. Soc. 2017, 139, 5110) yet without any structural …