TY - JOUR
T1 - C28 fullerites - Structure, electronic properties and intercalates
AU - Enyashin, Andrey
AU - Gemming, Sibylle
AU - Heine, Thomas
AU - Seifert, Gotthard
AU - Zhechkov, Lyuben
N1 - Copyright:
Copyright 2006 Elsevier B.V., All rights reserved.
PY - 2006
Y1 - 2006
N2 - 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 H 2. 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.
AB - 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 H 2. 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.
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U2 - 10.1039/b604737h
DO - 10.1039/b604737h
M3 - Article
C2 - 16835680
AN - SCOPUS:33745891220
VL - 8
SP - 3320
EP - 3325
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 28
ER -