title: A tight-binding potential for helium in carbon systems.
abstract: 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.
authors.affiliation: Institute of Chemistry and the Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
authors.forename: Rebecca
authors.initials: R
authors.lastname: Granot
authors.forename: Roi
authors.initials: R
authors.lastname: Baer
mesh_terms: D002244:Carbon / Q000737:chemistry*; D018130:Diamond / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry; D006371:Helium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
chemical_list: D037741:Fullerenes; D006371:Helium; D002244:Carbon; D018130:Diamond