Theoretical Study of Opto-Electronic properties of Silafulleranes Using Density Functional Theory

In the following study the typical optical properties of silicon nanoparticles, known as Hydrogenated sila-Fullerene Clusters, have been evaluated using computer simulation.The density functional theory has been selected as theoretical technique, which has been shown in recent decade as a reliable quantum many body approximation in prediction of optical and electronic properties of materials. All calculations have been done using Gaussian software, under Linux operating system. Also, GaussView software has been applied as the graphical interface in our calculations. The Results show that there is a little change in the optical gaps versus the size of particles. It is found that the optical gaps of those isomers with jointed-hexagonal rings are a little larger than their corresponding counter parts.