Chemical Functionalization of Graphene Nanoribbons by Carboxyl Groups on Stone-Wales Defects

Details Chemical Functionalization of Graphene Nanoribbons by Carboxyl Groups on Stone-Wales Defects Chemical Functionalization of Graphene Nanoribbons by Carboxyl Groups on Stone-Wales Defects

2007-10-17

arxiv.org/abs/0710.3214v1

Physics

Condensed Matter

Materials Science

17 pages, 5 figures

Scientific paper

Using the density functional theory, we have demonstrated the chemical functionalization of semiconducting graphene nanoribbons (GNRs) with Stone-Wales (SW) defects by carboxyl (COOH) groups. It is found that the geometrical structures and electronic properties of the GNRs changed significantly, and the electrical conductivity of the system could be considerably enhanced by mono-adsorption and double-adsorption of COOH, which sensitively depends upon the axial concentration of SW defects COOH pairs (SWDCPs). With the increase of the axial concentration of SWDCPs, the system would transform from semiconducting behavior to p-type metallic behavior. This fact makes GNRs a possible candidate for chemical sensors and nanoelectronic devices based on graphene nanoribbons.

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