SMALL PURE CARBON MOLECULES WITH SMALL-WORLDNETWORKS USING DENSITY FUNCTIONALTHEORY SIMULATIONS

摘要

The possible existence of small, pure carbon molecules based on small-world networks isaddressed using density functional theory simulations. A ring of atoms with one or moresmall-world connections between pairs of non-nearest-neighbor sites was chosen for thenetwork topology. The small-world connections are made with and without additionalcarbon atoms placed along the link. The energy per atom of these small-world carbonsystems is compared with benchmark molecules such as the C_(20)ring, bowl, and cageisomers, the C_(60)Buckyball, monocyclic pure carbon rings ranging fromC_4 to C_(60),barelinear carbon chains ranging from C_2toC_(36),and various graphitic fragments withouthydrogens. The results of the energy per atom for some of these small-world clustersprovide an indication that such pure carbon molecules are reasonable for real worldsynthesis.