Year: 2020
Type: conference-paper
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 Schrödinger 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 system quantum 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.
Source: AIP conference proceedings
DOI: 10.1063/5.0003019
Authors: Setianto Setianto, Liu Kin Men, Camellia Panatarani, I Made Joni
Institution: Padjadjaran University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W3023855548