Diamond-Like and Self-Assembling Organic Nanostructures: Measurement and Simulation of Intermolecular Interactions and Structural Characteristics

摘要

Our experimental and theoretical objectives have focused on adamantane, the first diamondoid. This compound gives us substantial detailed information about the interaction between carbon-carbon, carbon-hydrogen, and hydrogen-hydrogen atoms. This has provided a first test case for the theoretical teams at the University of Missouri-St. Louis and Indiana State University to accurately measure and compute the electronic structure and mechanical properties. The results have been compared with the existing model potentials, through which we have been able to systematically improve the quality of those potentials. Experimental intermolecular force measurements, positional assembly and applications of diamondoids as molecular building blocks have been carried out by the experimental teams at Argonne National Laboratory and University of Illinois at Chicago.