Results 21 to 30 of about 1,538 (201)
DFT Calculations of Structure and IR Spectra of M@C60 and M2@C60 Endofullerenes (M=Sc and Y) [PDF]
MoleculesThe endohedral metallofullerenes with a rare-earth metal encapsulated into the carbon cage are nanoparticles with potentially wide applications. We present the results of our quantum-chemical modelling of Sc@C60, Y@C60 and Sc2@C60, Y2@C60 endofullerenes ...
Alexey V. Krisilov +3 more
doaj +2 more sources
Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study [PDF]
ACS Omega, 2023 Sehrish Sarfaraz +11 more
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Magnetic studies on lanthanide-based endohedral metallofullerenes [PDF]
, 2021 My PhD thesis is an in-depth study of the magnetic properties of a series of different lanthanide-based endohedral metallofullerenes. They are sphere-like shape carbon molecules (fullerenes) with embedded magnetic lanthanide elements inside, suitable ...
Velkos, Georgios
core +3 more sources
Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60 [PDF]
Royal Society Open Science, 2018 Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60.
Chris Ewels +6 more
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New insights into electronic and adsorption energies of metallofullerenes C19M
Results in Materials, 2023 A comprehensive electronic investigation was carried out by G09W program to provide new insights into the adsorption energies of metallofullerenes C19M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn). In this regard, the DFT calculations were performed on
A.A. El-Barbary, I.F.M. AL-Dosari
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Inorganics, 2023 A novel Non-Isolated-Pentagon-Rule (non-IPR) isomer of thorium-based endohedral mono-metallofullerenes (mono-EMFs), Th@C1(17418)-C76, was successfully synthesized and characterized using MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV ...
Yunpeng Xia +4 more
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Lu-Lu Bond in Lu2@C60 Metallofullerenes
Inorganics, 2023 This study on Lu2@C60 isomers provides insights into the metal–metal bond through the confinement effect of fullerene cages. Density functional theory calculations were used to study the nature of the Lu-Lu bond in two stable endohedral metallofullerenes
Yaoxiao Zhao +3 more
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Molecular magnetic switch for a metallofullerene [PDF]
Nature Communications, 2015 AbstractThe endohedral fullerenes lead to well-protected internal species by the fullerene cages, and even highly reactive radicals can be stabilized. However, the manipulation of the magnetic properties of these radicals from outside remains challenging.
Wu, Bo +5 more
openaire +2 more sources
Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers
Molecules, 2017 Relative concentrations of six isomeric Eu@C 72 —one based on the IPR C 72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries C 2 and C 2 v ), a cage with one ...
Zdeněk Slanina +5 more
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TmCN@C82: Monometallic Clusterfullerene Encapsulating a Tm3+ Ion
Inorganics, 2023 Metal cyanide clusterfullerenes (CYCFs) are formed via the encapsulation of a single metal atom and a cyanide unit inside fullerene cages, endowing them with excellent properties in various applications.
Huichao Zhang +6 more
doaj +1 more source