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

• DOI: 10.1021/jp710547x
• Publication Date: 2008-07-16T13:00:43Z
• Authors: Fangping OuYang; Bing Huang; Zuanyi Li; Jin Xiao; Huanyou Wang; Hui Xu
• Keywords: Surface Modification; Chemical modification

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