Ionic complexes between gold and C60 have been observed for the first time. Cations and anions of the type [Au(C60)2]+/– are shown to have particular stability. Calculations suggest that these ions adopt a C60–Au–C60 sandwich-like (dumbbell) structure, which is reminiscent of [XAuX]+/– ions previously observed for much smaller ligands. The [Au(C60)2]+/– ions can be regarded as Au(I) complexes, regardless of whether the net charge is positive or negative, but in both cases, the charge transfer between the Au and C60 is incomplete, most likely because of a covalent contribution to the Au–C60 binding. The C60–Au–C60 dumbbell structure represents a new architecture in fullerene chemistry that might be replicable in synthetic nanostructures.

Reactive self-sputtering from a Be surface is simulated using neural network trained forces with high accuracy. The key in machine learning from DFT calculations is a well-balanced and complete training set of energies and forces obtained by iterative refinement.

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Material erosion and fuel retention will limit the life and the performance of thermonuclear fusion reactors. In this work, sputtering, reflection and retention processes are atomistically modeled by simulating the non-cumulative sputtering by deuterium projectiles on a beryllium–tungsten alloy surface. The forces for the molecular dynamics trajectories were machine learned from density functional theory with a neural network architecture. Our data confirms and supplements previous results for simulated sputtering rates. In the non-cumulative scenario we simulate, we did not observe reaction mechanisms leading to swift chemical sputtering. Thus, our sputtering rates at low impact energies are smaller than in comparable non-cumulative studies. The sputtering yields of the Be2W alloy are generally lower than those of pure beryllium. We found a strong dependence of the sputtering yield on the incident angle with an increase by about a factor of 3 for larger incident angles at 100 eV impact energy. In the pristine surface, a large majority of the impacting hydrogen projectiles at perpendicular impact remains in the surface.