Metallic phase in the metal-intercalated higher fullereneRb8.8(7)C84

Abstract

A new material of higher fullerene, Rb x C 84 , was synthesized by intercalating Rb metal into C 84 crystals. The Rb x C 84 crystals showed a simple cubic ͑sc͒ structure with lattice constant, a, of 16.82͑2͒ Å at 6.5 K, and 16.87͑2͒ Å at 295 K. The Rietveld refinements were achieved with the space group, Pa3, based on a model that the C 2 axis of D 2d -C 84 aligned along ͓111͔. The sample composition was determined to be Rb 8.8͑7͒ C 84 . The ESR spectrum at 303 K was composed of a broad peak with peak-to-peak linewidth ⌬H pp of 220 G, and a narrow peak with ⌬H pp of 24 G. Temperature dependence of the broad peak clearly showed a metallic behavior. The metallic behavior was discussed based on a theoretical calculation. This finding of new metallic phase in a higher fullerene is the first step for a development of new types of fullerene materials with novel physical properties such as superconductivity.

Exohedral M–C60 and M2–C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis

“…In view of the inadequacy of classical force fields to describe systems composed of C 60 interacting with metallic atoms, [16][17][18] we rely on first principles simulations within the density functional theory (DFT) framework. 19 This allows to account for both structural and electronic properties, the latter being the major issue in PEMFCs.…”

Electronic structure of C84film studied by photoemission measurement and first-principles calculation

“…We can thus expect some novel properties of solid C 84 and its compounds. Indeed, the metallic phase of metal-intercalated C 84 (Rb 8.8 C 84 ) has been found [10]. For the purpose of predicting and understanding the properties of C 84 and its compounds, the knowledge about the electronic structure of C 84 is needed.…”

“…There have been some works [11][12][13] that reported the photoemission (PES) data for part of the region, 0-12 eV binding energy (BE), of the valence band of C 84 . The calculated energy level diagrams and density of states (DOSs) for D 2 (1)-C 84 , D 2 (22)-C 84 [7] and D 2d (23)-C 84 [7,10,14] have also been reported. Saito et al [15] compared the DOSs with the PES data [11] for the three lowest binding energy features.…”

“…Saito et al [15] compared the DOSs with the PES data [11] for the three lowest binding energy features. However, the assignments of the photoemission features to particular molecular orbital-derived bands have not been achieved up to now due to the sophisticated energy level structures [7,10,14] and the scarcity of the comparison between calculated levels and PES data in the large binding energy region (e.g. the entire valence band).…”

Understanding Clusters toward the Design of Functional Molecules and Nanomaterials

“…In this context, the magnetic properties of exohedral fullerenes of metal fullerides (A x C 60 , A = alkali metal, etc.) [137][138][139] and the spin properties of endohedral fullerenes (A@C 60 , A ¼ N, P, As, O, S) 140,141 (Fig. 6) are particularly interesting.…”