Stable highly doped C60-mSim heterofullerenes: a first principles study of C40Si20, C36Si24, and C30Si30.

摘要: Geometry optimization within the framework of density functional theory provides clear evidence stable fullerene-like cage structures for C40Si20, C36Si24, and C30Si30. In case an extensive isomer search shows that most arrangements are those in which Si atoms C form two distinct homogeneous subnetworks. Any other configuration corresponding to spatially separated sets leads a decrease binding energy. Due charge transfer from atoms, opposite charges found neighboring sites. Structural stability is ensured via predominant occurrence 3-fold bonding both species.