Visualization the electrostatic potential energy map of graphene quantum dots

TL;DR

This paper visualizes the three-dimensional electrostatic potential energy maps of graphene quantum dots using semi-empirical quantum chemistry methods, aiding understanding of their charge distributions and interactions.

Contribution

It introduces a method to generate and interpret electrostatic potential maps of GQDs, combining ZINDO calculations with color-coded visualization for the first time.

Findings

Electrostatic potential energy ranges from -7.20 eV to -0.24 eV.

Charge distribution insights can inform GQD interactions.

Color spectrum visualization enhances interpretability.

Abstract

Graphene quantum dots (GQDs) represent single layers up to dozens of graphene layers smaller than 30 nm. GQDs are newish molecules that have aroused great interest in research because of their exceptional and manageable optical, electrical, chemical, and structural properties. In this work, we report electrostatic potential energy maps, or molecular electrostatic potential surfaces, illustrate the charge distributions of GQDs three-dimensionally. Knowledge of the charge distributions can be used to determine how GQDs interact with one another. To analyze the distribution of molecular charges accurately, a large number of electrostatic potential energy values must be calculated. The best way to transmit these data is to visualize them as in the electrostatic potential map. A ZINDO semi-empirical quantum chemistry method then imposes the calculated data onto an electron density model of the GQDs derived from the Schr\"odinger equation. To make the electrostatic potential energy data of GQDs easy to interpret, a color spectrum, with red as the lowest electrostatic potential energy value and blue as the highest, is employed to convey the varying intensities of the electrostatic potential energy values. The results of the four GQD models suggest that the energy of the ionization potential lies in a range of -7.20 eV to -5.31 eV and the electron affinity is -2.65 to -0.24 eV.