Theoretical studies on the characterization of classical and non-classical C 68 isomers and their newly synthesized derivatives by spectroscopy
Y Wang, T Gao, Q Ge, J Qi - Journal of Materials Chemistry C, 2024 - pubs.rsc.org
X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure
(NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of the …
(NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of the …
Free radical scavenger properties of metal-fullerenes: C60 and C82 with Cu, Ag and Au (atoms and tetramers)
EB Andrade, A Martínez - Computational and Theoretical Chemistry, 2017 - Elsevier
In this report we present a theoretical study (Density Functional Approximation), focusing on
the stability and the free radical scavenger capacity of metal-fullerenes. We also denominate …
the stability and the free radical scavenger capacity of metal-fullerenes. We also denominate …
M@C50 as Higher Intermediates towards Large Endohedral Metallofullerenes: Theoretical Characterization, Aromatic and Bonding Properties from Relativistic DFT …
A Miralrio, A Muñoz-Castro, RB King… - The Journal of …, 2018 - ACS Publications
In recent years, endohedral metallofullerenes involving the C50 cages have been observed
experimentally to encapsulate several metal atoms. This is the last step in a bottom-up …
experimentally to encapsulate several metal atoms. This is the last step in a bottom-up …
Computational insights into Diels–Alder reactions of paramagnetic endohedral metallofullerenes: M@ C 82 (M= Sc, Y, La) and La@ C 72
L Nie, Y Sun, Y Wang - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In fullerene chemistry, Diels–Alder cycloaddition is an essential reaction for exohedral
modification of carbon cages. M@ C2v (9)-C82 (M= Sc, Y, and La), incorporating one metal …
modification of carbon cages. M@ C2v (9)-C82 (M= Sc, Y, and La), incorporating one metal …
Dual Stabilization of a Tri‐Metallofullerene Radical Er3@C80: Exohedral Derivatization and Endohedral Three‐Center Bonding
Y Wu, Z Zhou, D Xu, Y Jiang, D Zhou… - ChemPhysChem, 2024 - Wiley Online Library
The enclosed space within fullerene molecules, capable of trapping metal clusters, offers an
opportunity to investigate the behavior of metal atoms in a highly confined sub‐nanometer …
opportunity to investigate the behavior of metal atoms in a highly confined sub‐nanometer …
Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@ B 22, M= Sc and Ti: a theoretical study
A genetic search algorithm in conjunction with density functional theory calculations was
used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate …
used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate …
[HTML][HTML] The impact of lead on structural, electronic, and vibrational properties of pristine C36 and its boron, nitrogen-dopant C36 on pentagonal and hexagonal rings
In this work, lead's impacts on the structural, electronic, and vibrational characteristics of
pure C36 and C36 doped with boron and nitrogen on pentagonal and hexagonal rings are …
pure C36 and C36 doped with boron and nitrogen on pentagonal and hexagonal rings are …
Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species
A Miralrio, A Munoz-Castro, RB King… - The Journal of …, 2018 - ACS Publications
Endohedral metallofullerenes M@ C44 containing several different endohedral species
have been considered as intermediates in the path to form larger species. Such compounds …
have been considered as intermediates in the path to form larger species. Such compounds …
Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study
The capacity of small quasi‐fullerenes (C48‐q and C60‐q, q stands for quasi) to
encapsulate trimetallic nitride clusters; A3‐xBxN (A, B= Sc, Y, La, x= 0‐3) was investigated …
encapsulate trimetallic nitride clusters; A3‐xBxN (A, B= Sc, Y, La, x= 0‐3) was investigated …
Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n= 42, 48 and 60) doped with transition metal atoms (M= Sc, Ti, V and Cr): A Density …
Quasi-fullerenes (C nq, where q stands for quasi) are novel molecules that exhibit
geometries such as carbon cages with interesting electronic structure properties due to the …
geometries such as carbon cages with interesting electronic structure properties due to the …