Related Experiment Video
Updated: May 14, 2025
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Stabilities Referring to the f Electron Effect in Erbium-Based Endohedral Metallofullerenes: Revisiting Er2@C80 and
Yanbo Han1, Hong Zheng2, Jun He3
1School of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment & MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University, Xi'an 710049, China.
Abstract:
Endohedral metallofullerenes (EMFs) involving lanthanide elements exhibit unique physicochemical properties, with one of the key factors being the presence of 4f electrons. These 4f electrons contribute to complex metal-metal and metal-cage interactions. Despite extensive research on their properties, a thorough theoretical interpretation of the effect of 4f electrons on the EMF stability and structure remains lacking. In this study, building on previous findings that highlighted Er2@C80 as a potential magnetic molecule, the stabilities and metal-metal/metal-cage interactions of the Er2C80 system have been explored using density functional theory calculations combined with statistical thermodynamic analyses. Three thermodynamically stable isomers are identified: Er2@Ih(31924)-C80, Er2C2@C1(23349)-C78, and Er2C2@C1(22595)-C78. The Er2@Ih-C80 isomer features a two-center one-electron Er-Er bond stabilized by significant charge transfer to the C80 cage. Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV) analysis reveals electron redistribution within the cage and stabilization of the Er-Er bond, which corroborates earlier model conclusion of the magnetic properties of Er2@C80. Analyses of different electronic configurations of the main Er2C80 isomers and Er2 cluster reveal a significant impact on the exchange interaction of 4f electrons to the stability of the whole Er2C80 molecule.
More Related Videos
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
06:58Electrochemical Etching and Characterization of Sharp Field Emission Points for Electron Impact Ionization
Published on: July 12, 2016
Related Concept Videos
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
03:26Electron Configuration of Multielectron Atoms
01:09Complexation Equilibria: Factors Influencing Stability of Complexes
02:42Valence Bond Theory
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
01:19Complexation Equilibria: The Chelate Effect