TY - JOUR
T1 - Study of the polarizability of fullerenes with a monopole-dipole interaction model
AU - Langlet, Rachel
AU - Mayer, Alexandre
AU - Geuquet, Nicolas
AU - Amara, Hakim
AU - Vandescuren, Matthieu
AU - Henrard, Luc
AU - Maksimenko, Sergey
AU - Lambin, Philippe
PY - 2007
Y1 - 2007
N2 - Static dielectric properties of some fullerenes and fullerene-based molecules are studied using a Gaussian renormalized monopole–dipole interaction model. Many kinds of molecules have been constructed on the computer: fullerenes with icosahedral shape, Stone–Wales rounded fullerenes, and carbon onions constructed with these two types of fullerenes. The geometry optimization has been performed with the second-generation reactive empirical bond order potential energy [D.W. Brenner, J. Phys. Condens. Matter 14 (2002) 783]. As expected, the molecular polarizability of spherical and icosahedral fullerenes is found to vary linearly with the cube of their mean radius. The contribution of internal layers in multi-shell onions is very small due to a strong screening. The presence of defects in spherical fullerenes decreases the atomic density and the screening effects between atoms, which yields a slight increase of the dielectric response. Some examples of peanut-shape fullerenes, which have been observed experimentally, are also considered.
AB - Static dielectric properties of some fullerenes and fullerene-based molecules are studied using a Gaussian renormalized monopole–dipole interaction model. Many kinds of molecules have been constructed on the computer: fullerenes with icosahedral shape, Stone–Wales rounded fullerenes, and carbon onions constructed with these two types of fullerenes. The geometry optimization has been performed with the second-generation reactive empirical bond order potential energy [D.W. Brenner, J. Phys. Condens. Matter 14 (2002) 783]. As expected, the molecular polarizability of spherical and icosahedral fullerenes is found to vary linearly with the cube of their mean radius. The contribution of internal layers in multi-shell onions is very small due to a strong screening. The presence of defects in spherical fullerenes decreases the atomic density and the screening effects between atoms, which yields a slight increase of the dielectric response. Some examples of peanut-shape fullerenes, which have been observed experimentally, are also considered.
U2 - 10.1016/j.diamond.2007.10.019
DO - 10.1016/j.diamond.2007.10.019
M3 - Article
SN - 0925-9635
VL - 16
SP - 2145
EP - 2149
JO - Diamond and Related Materials
JF - Diamond and Related Materials
IS - 12
ER -