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

## TL;DR

This study explores the structural and electronic properties of cyanographone and isocyanographone, two graphene pseudohalides, highlighting their potential in chemical sensing applications through computational analysis.

## Contribution

It introduces a computational investigation of two novel graphene pseudohalides and assesses their suitability for chemical sensing.

## Key findings

- Cyanographone and isocyanographone exhibit distinct electronic properties.
- Potential of isocyanographone as a chemical sensor is demonstrated.
- Study provides foundational data for future experimental synthesis.

## Abstract

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