Geometry controls the stability of FeSi14.

摘要: First-principles theoretical studies have been carried out to investigate the stability of Sin cages impregnated with a Fe atom. It is shown that FeSi9, FeSi11, and FeSi14 clusters exhibit enhanced local as seen through an increase in Si binding energy, embedding gap between Highest Occupied Molecular Orbital (HOMO) Lowest Unoccupied (LUMO), Ionization Potential (IP). The conventional picture for such species combines assumption electron precise bonding 18-electron rule; however, we find this be inadequate explain FeSi11 because d-band filled all FeSin n ≥ 9. most stable due compact highly symmetric Si14 cage octahedral symmetry allows better mixing 3d- 3p-electronic states.