Pure and Applied Chemistry

Abstract: Various decorations, functionalizations, or defects of conjugated benzenoid or graphitic networks are considered, with special attention to the case that the structures are possibly extended in one or two dimensions. This includes various polymers, their end structures, and defects of side groups or vacancies along the chain, strip, or nanotube. This approach further includes various boundary (or edge) structures on semi-infinite graphite, as well as various "quasi-local" defects in what is otherwise two-dimensionally infinite graphite, such defects encompassing vacancy defects, selected substitutional defects, and perhaps even dislocations and disclinations. There are many possible such nanostructures, but property characterization is ultimately desired. Attention is paid to consequent occurrences of defect-localized unpaired (or weakly paired) electrons, as formulated within a resonating valence bond (RVB) framework, especially as regards simple classically appealing theorems or rules. But a further molecular orbital (MO) view is developed. Note is made of associated modifications in the local density of states near the Fermi energy. Consonance of predictions from RVB and MO viewpoints is taken as an indicator of reliable prediction.