Defect-assisted covalent binding of graphene to an amorphous silica surface: a theoretical prediction.

Autor: Kweon KE; Department of Electrical and Computer Engineering, University of Texas at Austin, 78712, USA., Hwang GS
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2011 Aug 01; Vol. 12 (11), pp. 2155-9. Date of Electronic Publication: 2011 Jun 08.
DOI: 10.1002/cphc.201100055
Abstrakt: We propose a mechanism for defect-assisted covalent binding of graphene to the surface of amorphous silica (a-SiO(2)) based on first-principles density functional calculations. Our calculations show that a dioxasilirane group (DOSG) on a-SiO(2) may react with graphene to form two Si-O-C linkages with a moderate activation barrier (≈0.3 eV) and considerable exothermicity (≈1.0 eV). We also examine DOSG formation via the adduction of molecular O(2) to a silylene center, which is an important surface defect in a-SiO(2) , and briefly discuss modifications in the electronic structure of graphene upon the DOSG-assisted chemical binding onto the a-SiO(2) surface.
(Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)
Databáze: MEDLINE
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