The presence of helium in carbon systems, such as diamonds and fullerenes is of interest for planetary sciences, geophysics, astrophysics, and evolution biology. Such systems typically involve a large number of atoms and require a fast method for assessing the interaction potential and forces. We developed a tight-binding approach, based on density functional calculations, which includes a many-body potential term. This latter term is essential for consolidating the density functional results of helium in bulky diamond and Helium passing through a benzene ring which is important for helium-fullerene applications. The method is simple to apply and exhibits good transferability properties.
Bibliographical noteFunding Information:
We gratefully acknowledge support by the U.S.-Israel Binational Science Foundation (BSF).