Modeling of nontraditional structures of carbon

The present contribution deals with one of the possible structure types of nongraphitic carbon adsorbents. The proposed structure consists of infinite strips of condensed aromatic rings arranged into a hexagonal honeycomb-lik e structure with the edge formed only by sp(2) carbon atoms. Quantum chemic al calculations were performed at the UHF/STO-3G level using the CRYSTAL95 program package for periodical approach. The extremely high adsorption abil ity of some low-density paramagnetic carbon forms can be elucidated by the presence of the sp(2) honeycomb carbon structure and the specific propertie s of its electronic structure.