An Extensive Study of Charge Effects in Silicon Doped Heterofullerenes

Abstract

We present an analysis of charge effects on the highly silicon doped heterofullerenes C30Si30. Structural and electronic properties are investigated by the inclusion of an extra pos- itive and negative charge in the neutral system. The calculations are performed based on the framework of Car-Parrinello molecular dynamics within the spin density version of density functional theory. Structural properties are not significantly affected by adding to or extracting from the C30Si30 heterofullerene one electron. However, the change of charge states has some ef- fects on the electronic properties of heterofullerenes. In the negatively charged system, negative charges are found in the inner part of the Si region, thereby suggesting potential applications of Si-based heterofullerenes as anionic systems.