Dimer interactions of magic W@Si₁₂ clusters

Design of stable Si-cage and Si-tube structures is of great importance to the fields of Si nanotechnology and microelectronics. In order to explore the possibility of constructing a Si nanotube by using the metal-stabilized and tube-shaped Si cluster W@Si₁₂ as the basic unit, detailed first-principles calculations are performed to analyse the interactions of the dimers. It is found that the interactions are orientation dependent, and no interactions exist if stacking is along the sixfold axis. However, the W atom can be used as the spacer to link two units, resulting in a metastable structure. Due to the large surface stress in such a small one-dimensional system, sixfold stacking cannot be extended, and thus the trimer is not dynamically stable. Further, the most stable geometry for the dimer is seriously distorted. Consequently, it is difficult to construct a Si nanotube using this W@Si₁₂ tube-shaped unit.