Promising Perspectives on the Use of Fullerenes as Efficient Containers for Beryllium Atoms

Abstract The possibility of using fullerenes as containers for toxic beryllium atoms is studied by a multi‐scale approach in which first‐principles and classical molecular dynamics simulations are combined. By studying the energetics, electronic and spectroscopic properties of Be‐fullerene systems and by simulating their interaction at finite temperature in vacuo and in representative biological environments it is concluded that: i) Be endohedral complexes can be obtained by implanting Be atoms at energies >2.3 eV that is consistent with laser implantation technologies; ii) it is in principle possible to distinguish stable endohedral complexes from metastable exohedral ones by optical absorption, suggesting that optical spectroscopy can be a valuable a non‐destructive technique to assist the synthesis and the control of implanted films iii) the Be‐endohedral complexes are long‐lived and thermodynamically stable and can confine beryllium both in vacuo and in aqueous solution; iv) Be@C60 complexes are likely unable to penetrate the selectivity filters of a prototypical protein showing that fullerene prevents undesired interactions with biomolecules and toxicity effects of Be²⁺ related to replacement of the Ca²⁺. Overall, these results provide an assessment on the possibility to encapsulate Be atoms into fullerenes by ion implantation to synthesize inert and highly stable and safe molecular containers for toxic beryllium radionuclides. Great opportunities are expected for the realization and application of Be‐C60 complexes to nanotechnology and nanomedicine with particularly appealing perspectives in the field of neutron capture therapy of cancer.