Toward Mechanosynthesis of Diamondoid Structures: VI. Quantum-Chemical Molecular Dynamics Comparison of Conditions for the STM Tip Driven Mechanosynthesis on Hydrogenated Si(111), Si(110) and Si(100) Surfaces

A possibility to prototype the silicon-based intermediate generations of nano-devices using the STM caped SWCNT tip driven mechanosynthesis on hydrogen passivated Si(111), Si(110) and Si(100) surfaces was studied by means of the quantum-chemical molecular dynamics method. The proposed strategy is an additive positional molecular manufacturing process which uses a silicon atom (Si) and silylene molecule (SiH₂ transfers from caped SWCNT tip to the reaction center on hydrogenated silicon surface to build parts of the silicon layer one at a time. Layers can be generated automatically from 3D CAD models used on the UHV STM machine, although nowadays they may also be manipulated manually. A recently published (J. Comput. Theor. Nanosci…) detailed comparison of physical and chemical properties of silicon and diamond has demonstrated that silicon can be considered as the material of choice for a preliminary implementation of intermediate generation of nano-systems. The work presented here suggests that the proposed prototyping technology can be used to manufacture production-quality parts of nano-systems in relatively small numbers.