A tight-binding potential for helium in carbon systems

Citation:

Granot, R. S. ; Baer, R. A tight-binding potential for helium in carbon systems. J. Chem. Phys. 2008, 129, 214102.

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.

Notes:

RBaer-Publication

Last updated on 01/09/2018