Molecular orbital calculations of beryllium insertion in Cn fullerene cages: Be@Cn (n = 20, 60, 70, 80) by nuclear recoil after particle capture

Summary The molecular structure and some properties of Be @C_n (n = 20, 60, 70, 80) endohedral metallofullerenes were analyzed using the HyperChem 7.0. Computational Chemistry Model Building Program. The results were in agreement with previous calculations using the ab initio method based on an all-electron mixed-basis approach within the framework of the local-density approximation. In the case of ⁷Be, the ion is inside the fullerene cage and tries to make an electronic connection with a six-membered ring of the fullerene cage in order to improve its atomic orbital distribution in the valence layer. Due to the ion radius value of only 0.45 ? and electronic capture decay, ⁷Be appears to emerge as an ideal tool for studying radionuclide half-life variation in different hosts.