Photoionization of the endohedral fullerene ions Sc₃N@C₈₀⁺and Ce@C₈₂⁺by synchrotron radiation

Theoretical study on the smallest endohedral metallofullerenes: TM@C20 (TM = Ce and Gd)

“…For example, An et al [2] studied the transport properties of the endohedral Li@C 20 using the density functional nonequilibrium Green's function method, and found that the equilibrium conductance of Li@C 20 becomes larger than that of the empty C 20 molecule. Enyashin et al [8] analyzed the electronic structures and stability of the crystalline modifications of C 28 and Zn@C 28 using a cluster model. It was indicated that the encapsulation with Zn atom can dramatically change the reactivity of the C 28 skeleton and the electronic properties of its crystalline modifications.…”

Inner-Shell Ionization and Fragmentation of Isolated Endohedral Fullerene Ions by XUV Radiation

“…It is speculated that the electrons of the Sc 3 N molecular complex strongly hybridize with the electron cloud of the C 80 cage, since a strong chemical interaction between fullerene cage and chemical content could wash out the photoionization resonance structure of the carbon cage. It would also provide an explanation for the remarkable stability of this and similar endohedral fullerene species (e.g., Sc 3 N@C 80 [7]), as it also manifests itself in the mass/charge spectrum of Figure 3d) with photoabsorption in other carbon-based materials-i.e., (a) C 60 vapor [19]; (b) C 80 evaporated as a thin film onto a solid substrate [20]; and (d) graphite [21]. The figure has been adapted from [11].…”

“…Based on previous experience with empty fullerenes [4][5][6], a Gießen-Reno-Advanced Light Source (ALS) collaboration applied the photon-ion merged-beams method successfully for photoionization and photofragmentation studies with the endohedral fullerene ions Sc 3 N@C + 80 [7], Ce@C + 82 [8], and Xe@C + 60 [9,10]. The scientific issues that were addressed in these studies with empty and filled fullerenes comprised collective excitations of the carbon cage, screening effects, the absorption strength of the encapsulated atom or molecule, the stability of endohedral fullerenes upon photon impact, branching ratios into the most significant fragmentation channels, charge transfer from the encaged atom to the carbon cage, and the existence of confinement resonances (a quantum mechanical multi-path interference phenomenon closely related to Extended X-ray Absorption Fine-Structure-EXAFS).…”

The Ba 4d–4f giant dipole resonance in complex Ba/Si compounds

“…Here, Figure 7. a) Series of calculations of the GR of a Ba atom in a symmetric Si 24 cage showing the influence of consecutively stripping Si atoms from the cage. With a decreasing number of Si atoms in the cage, the first maximum shifts slightly to higher energy losses whereas the second maximum loses spectral weight.…”

“…They extended their studies later to vapors of Dy@C 82 and Pr@C 82 and claimed the first hints of GR modulations. [22,23] Only recently, high quality photoionization spectra of Ce@C + 82 were reported by Müller et al [24] and seemed to exclude the appearance of a GR modulation. However, the detailed analysis of their spectra pointed towards a significant redistribution of decay probabilities of Ce embedded into a carbon cage compared to that of the free atom.…”