Structure analysis and property improvements of the computer-simulated fullerene-based ultralow-k dielectrics

We have recently proposed new ultralow-k dielectric materials using a theoretical approach called molecular design. This approach requires the application of complementary theoretical methods to describe the complex problems. The methods include classical, continuum theoretical, and quantum-chemical approximations. The advantage of the present approach is that various possible candidates for ultralow-k dielectrics can be tested theoretically without performing expensive and time-consuming experiments. In this study, we analyze the way to connect linker molecules to the node molecules, in order to improve mechanical and dielectric properties of generated ultralow-k structures. Two different types of bonding linker molecules to the cage C60 molecule with the >CC< and >CCH2CH2C< linker molecules are possible. It is shown that at the present improvement step it is possible to get property combinations with dielectric constant of k = 2.2 and bulk modulus of B = 33 GPa for the simple cubic topology.