Cerium doped Fullerenes (Ce@C82 & Ce2@C80) adsorbed on Cu(111) surface : Theoretical Explanation for Surprising Experimental Findings

• Cerium is one of the most reactive elements of the rare earth group; and the complex physics accompanying its single occupied 4f band; close to the Fermi level; has baffled scientists for many decades. Cerium can be encapsulated into fullerene (C82 & C80) cages;1-4 which works as an n-dopant and in the incarcerated form it can be used as quantum bits in quantum computing2. Theoretical studies aiming at the detailed picture of metal-cage interaction and a closer look on the electronic structure of these Ce doped fullerenes have been reported.3-4 But; only a few theoretical studies have been conducted with an aim to address the nature of interaction of these endohedral fullerene molecules with semiconductors and metal surfaces. Hence; in this study; we apply density functional theory (DFT) to expand the investigation of Ce@C82 and Ce2@C80 on Cu (111) surface to have a more detailed study from both a fundamental and applied viewpoint to what extent the fullerene-surface interaction influences the encapsulated atom. Our calculations reveal a surprising observation in the electronic structure of doped Ce fullerenes on Cu (111) surface. We discuss and elucidate our results with the measured STM/STS spectra

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