Theoretical explanation of the nature of free and surface bound cerium endohedral fullerenes

• Cerium is one of the most reactive elements of the rare earth group, and its 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 (C72, C78, C80 and C82) cages, which works as an n-dopant. Metallofullerenes can be used as quantum bits in quantum computers, as molecular devices and as MRI contrasting agents. Here we address the challenges in modelling cerium endohedral fullerenes using density functional theory (DFT) and report our theoretical inspection that gives a detailed picture of metal-cage interaction and a closer look on the electronic structure of these cerium doped fullerenes. Experimental and theoretical results for these endohedral species bound to Cu(111) will also be presented with a fundamental and applied viewpoint to expand our knowledge about endohedral fullerene-surface interaction. We have found that the conductance of empty C60 to be much higher than the endohedrally doped cerium fullerene Ce2@C80 when bound to the same Cu(111) surface using low-temperature scanning tunnelling microscopy (LT-STM), which we explain through DFT calculations.

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