First principles study of edge carboxylated graphene quantum dots

TL;DR

This study uses density functional theory to analyze how edge carboxylation affects the stability, electronic properties, and potential applications of graphene quantum dots with different shapes and edge types.

Contribution

It provides new insights into the stability, electronic structure, and reactivity of edge-carboxylated graphene quantum dots, highlighting shape and edge effects.

Findings

Hexagonal armchair-edged clusters are most stable.

Adding carboxyl groups increases binding energy and dipole moment.

Triangular zigzag clusters have small energy gaps and edge-localized orbitals.

Abstract

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with armchair edges have the highest stability among all other flakes. The binding energy of carboxylated graphene quantum dots increases by increasing the number of attached carboxyl groups. Our study shows that the total dipole moment significantly increases by adding COOH with the highest values observed in triangular clusters. The edge states in triangular graphene with zigzag edges produce completely different energy spectrum from other shapes as (a) the energy gap in triangular zigzag cluster is very small compared to other clusters and (b) the highest occupied molecular orbital is localized at the edges which is in contrast to other clusters where it is distributed over the cluster surface. The enhanced reactivity and the controllable energy gap by shape and edge termination make graphene quantum dots ideal nanodevices for various applications such as sensors. The infrared spectra for different flakes are presented for confirmation and detection of the obtained results.