Electrostatic Properties and Mulliken Atomic Charge Analysis of Stability for Nanoscale SiO2 Ring Clusters: Density Functional Theory

Volume 15

Basic and Applied Sciences Journal

Abdel-baset H. Mekky

SiO2 ring clusters, density functional theory, electrostatic potential energy maps, stability, Mulliken atomic charges

Ring clusters of SiO2 nanoscale have attracted attention for applications in a variety of fields, including electronics, optics, and catalysis. To properly construct and operate these clusters, one must understand how they respond and maintain stability. This study investigated the stability of nanoscale SiO2 ring clusters with various planar folds using calculations based on density functional theory (DFT), analysis of potential molecular electrostatic potential (MEP), and Mulliken's atomic charge. Our results show that the silicon atoms in the clusters are significantly electrophilic, but the oxygen atoms are substantially nucleophilic. Polarization and stability levels are seen in the regions between silicon and oxygen. The symmetry and stability are affected by their planar fold, which also affects the patterns of electrostatic potential and charge distribution. Understanding the stability of nanoscale SiO2 ring clusters, as demonstrated in this work, may contribute to the development of novel materials tailored for specific applications. By improving our understanding of the stability of SiO2 ring clusters, we can design them more effectively for a variety of applications in fields such as electronics, optics, and catalysis. This will contribute to the growing body of knowledge on the characteristics and behaviors of nanoscale materials where stability is critical.

JBAS-KKU-17-2025.pdf