A tight-binding potential for helium in carbon systems.
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.
Granot
Rebecca
R
Institute of Chemistry and the Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
Baer
Roi
R
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
D037741:Fullerenes; D006371:Helium; D002244:Carbon; D018130:Diamond