Novel Silicon-Carbon Fullerene-Like Cages: A Class of sp^3-sp^2 Covalent-Ionic Hybridized Nanosystems

TL;DR

This paper introduces a new class of highly symmetric silicon carbide fullerene-like nanoclusters with internal carbon atoms, analyzed using DFT to understand their stability and bonding characteristics.

Contribution

It presents a novel class of silicon carbide fullerene-like cages with detailed computational analysis of their structure and stability, highlighting the role of geometry and ionic bonding.

Findings

Stability depends on carbon atom arrangements inside the cages.

The bonding exhibits a partly ionic character.

Potential for extending these structures into larger nanostructures.

Abstract

A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is used to study the electronic and geometric structure properties of these structures and full geometry optimizations are performed with an all electron 6-311G** basis set. The stability of the clusters is found to depend on the geometrical arrangements of the carbon atoms inside the clusters and the partly ionic nature of the bonding. Possibilities of extending these structures into a larger class of nanostructures are discussed.