Close similarity of the electronic structure and electron correlation in gas-phase and solidC60

Abstract

We present a study of the electronic structure and electron correlation effects in gas-phase and solid C60 clusters. Direct in situ comparison of C 1s absorption spectra taken in the gas phase with those from solid C60 reveals a close similarity. This is also true for the shake-up satellites in the C 1s x-rayphotoelectron spectrum. The main conclusions are that solid-state interactions play only a minor role in this new material, and electron correlation effects are predominantly intramolecular.

Electronic surface reconstruction and correlation in the fcc and dimer phases ofRbC60

“…2͒ is higher than the XAS onset in both RbC 60 phases, which implies that metallic screening as it is found in conventional metals, or in some C 60 monolayer systems, is not present here, which points to a predominantly molecular character of both phases similar to what is observed in pristine fullerite 43,51 and K 3 C 60 ͑Ref. 52; see also Ref.…”

An Analytical Model for Screened Coulomb Interaction in a C60 Cluster

“…On the other hand, the hollow sphere used in I301 in a time-dependent DFT scheme poorly reproduces the actual amplitude of this particular resonance. Finally, in conjunction with the Clausius-Mossotti relation, the present model reproduces the giant peak in the EEL spectrum from solid fullerites, while the shell model for the single cluster and the use of the Clausius-Mossotti relation lead to an underestimate of the experimental value of this EEL peak [31]. The fact that our spherically homogeneous model fairly well describes the dynamical screening properties of the cluster and of the fullerites in the high-energy domain can be ascribed to the weak dependence of the screening in this particular energy range of the details of the actual electronic charge distribution.…”

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

“…Such a comparison is presented in Figure 4. Surprisingly, the Lu 3 N@C + 80 spectra are much less structured than the spectra of gas-phase C 60 [19] and of solid C 80 [20]. The Lu 3 N@C + 80 spectra more closely resemble the NEXAFS spectrum of graphite [21] when comparing the number and width of resonance features.…”

“…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].…”