Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studies
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26962
Abstract: In this report, we study the ordering of C60, Sc3N@C80, and Dy2ScN@C80 molecules on different metallic and dielectric surfaces such as Ag(100), Au(111), and MgO(100). By using DFT techniques, we can classify different types of… read more here.
Keywords: metallofullerenes mgo; mgo surfaces; mgo; endohedral metallofullerenes ... 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
Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b07995
Abstract: Endohedral metallofullerenes M@C44 containing several different endohedral species have been considered as intermediates in the path to form larger species. Such compounds containing interstitial atoms of groups 3 and 4, recently detected in experiments, are… read more here.
Keywords: intermediates larger; larger endohedral; metallofullerenes theoretical; endohedral compounds ... See more keywords
Interactions between Endohedral Metallofullerenes and Proteins: The Gd@C60–Lysozyme Model
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.8b01888
Abstract: Endohedral metallofullerenes (EMFs) have great potential as radioisotope carriers for nuclear medicine and as contrast agents for X-ray and magnetic resonance imaging. EMFs have still important restrictions for their use due to low solubility in… read more here.
Keywords: metallofullerenes proteins; model; interactions endohedral; endohedral metallofullerenes ... See more keywords