Breaking AB stacking order in graphite oxide: ab initio approach.
Phys Chem Chem Phys
; 12(7): 1595-9, 2010 Feb 21.
Article
en En
| MEDLINE
| ID: mdl-20126775
ABSTRACT
Different bulk structures of graphite oxide were systematically investigated using density functional theory (DFT). Our model consisted of a hexagonal in-plane structure of graphene with hydroxyl and epoxide groups, and different oxidation levels and water content. The graphitic AB stacking order was stable in anhydrous graphite oxide, independent of oxidation levels. The hydrogen bonding interaction of layers became weaker as the oxidation level increased to the saturation limit. When water molecules were present in highly oxidized graphite oxide, the AB stacking order was broken due to entropic disorder. The interlayer distances increased with the oxidation level the interlayer distance was 5.1 A for low oxidation graphite oxide and 5.8 A for high oxidation graphite oxide. The calculated interlayer distance of hydrated graphite oxide was 7.3 A, which is in excellent agreement with experimental observations.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2010
Tipo del documento:
Article
País de afiliación:
Corea del Sur