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.
Original language | American English |
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Article number | 214102 |
Journal | Journal of Chemical Physics |
Volume | 129 |
Issue number | 21 |
DOIs | |
State | Published - 2008 |
Bibliographical note
Funding Information:We gratefully acknowledge support by the U.S.-Israel Binational Science Foundation (BSF).