title: C28 fullerites-structure, electronic properties and intercalates.
abstract: Mechanical and electronic properties of hypothetical carbon nanostructures, on the basis of C28 building blocks, hyperdiamond and hyperlonsdaleite, have been investigated with DFT based methods. The low mass density and large internal surface suggest applications as catalyst, nanosieve and gas storage material. We estimate the active volume accessible by H2. Special emphasis is given to the possibility to tune their properties by endo- and exohedral intercalation with Zn, Ti and K. While endohedral intercalation with Zn does not affect the overall structure, endohedral Ti intercalation has different consequences on the structural stability of the two allotropes. Exohedral intercalation with K leads to an ionic fullerite phase with metallic conductivity.
authors.affiliation: Physikalische Chemie, Technische Universität Dresden, D-01062, Dresden, Germany.
authors.forename: Andrey
authors.initials: A
authors.lastname: Enyashin
authors.forename: Sibylle
authors.initials: S
authors.lastname: Gemming
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert
authors.forename: Lyuben
authors.initials: L
authors.lastname: Zhechkov
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D037741:Fullerenes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
chemical_list: D037741:Fullerenes; D006859:Hydrogen