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 …

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 …

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 …

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 …

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 …

Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@ B 22, M= Sc and Ti: a theoretical study

CA Celaya, F Buendía, A Miralrio… - Physical Chemistry …, 2020 - pubs.rsc.org
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 …

[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

SA Kakil, HY Abdullah, TG Abdullah - Chemical Physics Impact, 2023 - Elsevier
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 …

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 …

Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study

CA Celaya, M Reina, J Muniz, LE Sansores - ChemistrySelect, 2018 - Wiley Online Library
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 …

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 …

CA Celaya, J Muñiz, LE Sansores - Computational and Theoretical …, 2019 - Elsevier
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 …