Defect-assisted covalent binding of graphene to an amorphous silica surface: a theoretical prediction.
@article{Kweon2011DefectassistedCB,
title={Defect-assisted covalent binding of graphene to an amorphous silica surface: a theoretical prediction.},
author={Kyoung Eun Kweon and Gyeong S. Hwang},
journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
year={2011},
volume={12 11},
pages={
2155-9
}
}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…
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