Computer simulation of fullerene-based ultra-low k dielectrics

Three-dimensional fullerene based networks are proposed as new candidates for ultra-low k dielectric materials. C60 fullerene molecules are used as the nodes of the network. The nodes are connected by hydrocarbon chain molecules forming skeletons of simple cubic, face-centred-cubic or diamond-like symmetry. The structural units of the models consisting of two fullerenes and a hydrocarbon bridge molecule are optimised by means of quantum chemical methods. The density of local dipoles and electronic effects are considered to estimate the effective dielectric constant of the models. It is shown that k values of about 1.4 can be obtained if C6H12 chain molecules are used to connect C60 molecules on a network with diamond-like symmetry.