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-like structure with the edge formed only by sp2 carbon atoms. Quantum chemical calculations were performed at the UHF/STO-3G level using the CRYSTAL95 program package for periodical approach. The extremely high adsorption ability of some low-density paramagnetic carbon forms can be elucidated by the presence of the sp2 honeycomb carbon structure and the specific properties of its electronic structure.
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava, Slovak Republic. uacheva@savba.sk
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Scholtzová
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Turi Nagy
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Putyera