Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory

Geometry, stability, electronic structure, and absorption spectrum of Silicon nanocrystals Si24H12 and Si26H12 were investigated using density functional theory. The results showed that nanocrystals Si26H12 is more stable thanSi24H12 by 9.14 eV, where this stability can be related to the electron delocalization and aromatic behavior of proposed nanocrystals Si26H12.To investigate the nanocrystals' aromaticity properties the NICS, PDI, and PLR indexes were used. The results indicate that Si26H12 nanocrystals have aromatic properties more than benzene. Also, this structure shows a new pattern in the spectrum adsorption. This study reports relevant details for the possible synthesis of over coordinated silicon nanocrystals.