Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26049
Abstract: The thermodynamic and dynamic stabilities of Sc3X@C80 (X = C, N, and O) are explored via density functional theory combined with statistical thermodynamic analysis and ab initio molecular dynamics. It is the first time to… read more here.
Keywords: electronic structures; chemistry; sc3x c80; c80 ... See more keywords
Structures and properties of metal oxide cluster fullerene Sc2O2@C80
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.04.017
Abstract: Abstract In order to study the structure and properties of metallofullerene Sc2O2@C80, the isomers of Sc2O2@C80 were screened by systematic density functional theory calculations. The calculations show that the energy order of Sc2O2@C80 changes remarkably… read more here.
Keywords: c80; sc2o2 c80; cluster; structures properties ... See more keywords
How to Stabilize a Heptagon-Containing C80 Cage by Endohedral Derivation.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c00394
Abstract: Nonclassical fullerene is a new member of the fullerene family. In the present work, a systematic investigation on LaxSc3-xN@C80 (x = 0-3) covering both classical and nonclassical C80 cages was performed utilizing density functional theory… read more here.
Keywords: heptagon containing; hept c80; c80; la2scn ... See more keywords
Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X = CF3, C3N3Ph2).
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b02652
Abstract: We theoretically studied the electronic and magnetic properties of the exterior functionalized endohedral metallofullerenes (EMFs) of Gd2@ I h-C80-X (where X is the exterior functional group). Molecular orbital analysis suggests that the presence of unpaired… read more here.
Keywords: dy2 c80; c80; c80 cf3; cf3 c3n3ph2 ... See more keywords
A New Class of Molecular Electrocatalysts for Hydrogen Evolution: Catalytic Activity of M3N@2n (2n = 68, 78, and 80) Fullerenes.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c13002
Abstract: The electrocatalytic properties of some endohedral fullerenes for hydrogen evolution reactions (HER) were recently predicted by DFT calculations. Nonetheless, the experimental catalytic performance under realistic electrochemical environments of these 0D-nanomaterials have not been explored. Here,… read more here.
Keywords: m3n fullerenes; hydrogen evolution; sc3n; c80 ... See more keywords
DySc2N@C80 Single-Molecule Magnetic Metallofullerene Encapsulated in a Single-Walled Carbon Nanotube.
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DOI: 10.1021/jacs.8b06983
Abstract: DySc2N@C80 is an endohedral metallofullerene showing single-molecule magnet (SMM) behavior. In this work, we encapsulated DySc2N@C80-SMMs into the internal one-dimensional nanospace of single-walled carbon nanotubes (SWCNTs). Using transmission electron microscopy, "peapod" structures were clearly observed.… read more here.
Keywords: single molecule; walled carbon; single walled; c80 ... See more keywords
Characterization of a strong covalent Th3+–Th3+ bond inside an Ih(7)-C80 fullerene cage
Sign Up to like & getrecommendations! Published in 2021 at "Nature Communications"
DOI: 10.1038/s41467-021-22659-2
Abstract: The nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5f elements. It has attracted considerable theoretical attention, but little is known experimentally as the synthesis of these… read more here.
Keywords: bond; c80; fullerene cage; strong covalent ... See more keywords
Exploring seebeck-coefficient fluctuations in endohedral-fullerene, single-molecule junctions.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale horizons"
DOI: 10.1039/d1nh00527h
Abstract: For the purpose of creating single-molecule junctions, which can convert a temperature difference ΔT into a voltage ΔV via the Seebeck effect, it is of interest to screen molecules for their potential to deliver high… read more here.
Keywords: seebeck coefficient; single molecule; c80; molecule junctions ... See more keywords
Comparison between DySc2N@C80 and Dy2ScN@C80 single-molecule magnetic metallofullerenes encapsulated in single-wall carbon nanotubes.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00524g
Abstract: Encapsulation of a metallofullerene single-molecule magnet, Dy2ScN@C80, into single-wall carbon nanotubes (SWCNTs) accelerates magnetic relaxation processes. In contrast, encapsulation of DySc2N@C80 suppresses them. The effects of the encapsulation are discussed in terms of intermolecular magnetic… read more here.
Keywords: single molecule; c80 single; wall carbon; dy2scn c80 ... See more keywords
Regulating the electronic and spin structure of endohedral metallofullerenes: a case investigation of Sc3N@C80 and Sc3C2@C80.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt02816f
Abstract: The electrochemical and paramagnetic properties of endohedral metallofullerenes (EMFs) have drawn extensive attention due to their huge potential in the fields of molecular devices, biomedicines, quantum information processing, etc. Exohedral modification of the fullerene carbon… read more here.
Keywords: structure; sc3n c80; c80; sc3c2 c80 ... See more keywords