Cyanographone and Isocyanographone $-$ two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing

摘要

Graphene pseudohalides are natural candidates for use in molecular sensingdue to their greater chemical activity as compared to both graphene halides andpristine graphene. Though their study is still in its infancy, being hindereduntil recently by the unavailability of both selective and efficient proceduresfor their synthesis, they promise to considerably widen the applicationpotential of chemically modified graphenes. Herein, we employ vdW-DFT to studythe structural and electronic properties of two selected graphene pseudohalidesnamely cyanographone and isocyanographone and investigate the potential use ofthe latter as a chemical sensor via electron transport calculations.