DFT Analysis of Charge Distribution and Electrostatic Potential in SiO 2 Ring Clusters with Different Planar Folds

Abstract

Nano-sized SiO2 ring clusters have been on the rise as intriguing blocks of structures that presently involve multifarious applications. Electric, mechanical, and chemical properties distinguish these. A full picture of their behavior has not been discovered. In our work, we delve into the fundamental aspects of SiO2 ring clusters; the goal being to elucidate their characteristic features and the pathways to an engineer to purpose. We use density functional theory (DFT) calculations for the optimization of geometries, energies, and charges of SiO2 ring clusters. MEP analysis of the molecular surface is also involved to see the electrostatic behavior. The Mulliken charge atomic computations help in deciphering how charge allocation and polarity are dependent on atoms within the clusters. The nucleophilic character of oxygen atoms is very high in comparison with silicon which shows electrophile features. Poles are located at the regions connecting aforementioned atoms, making clusters reactive. The MEP analysis shows the big range of interconnected properties. Considerably, the plane fold- a geometrical classifier- modifies notably the surface potential shapes. Different folds result in distinct charge environments. The one closest atom to the centers of the smallest ring (planar fold) is the crucial factor. It bears symmetry, stability, and reactivity. Getting this influence is very important for the synthesis of the SiO2 ring cluster. In essence, our study connects the theoretical underpinning with the practical ramifications, highlighting the critical interplay between charge allocation, electric potential, and shape features. Through exploiting these perspectives, scientists can bring the production process of cutting-edge nanomaterials to a higher level. Our results prove that nanoscale systems engineering appeared.