TY - JOUR
T1 - A tight-binding potential for helium in carbon systems
AU - Granot, Rebecca
AU - Baer, Roi
N1 - Funding Information:
We gratefully acknowledge support by the U.S.-Israel Binational Science Foundation (BSF).
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=57349176600&partnerID=8YFLogxK
U2 - 10.1063/1.3025241
DO - 10.1063/1.3025241
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
C2 - 19063539
AN - SCOPUS:57349176600
SN - 0021-9606
VL - 129
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 21
M1 - 214102
ER -