Gold nanotube self-assemblage from tubular W₂@Au₁₆ cluster

While the pure Au₁₆ cluster tends to exist in a 3D cage shape, the doubly doped W₂@Au₁₆ is found to prefer a tubular form containing three five-membered Au rings stabilized by the W₂ dimer vertically placed inside a tube-like Au₁₆ framework. Formation of self-assembled nanotubes containing five-membered Au rings from the tube-like W₂@Au₁₆ cluster is also feasible, and such a tubular structure constitutes an ideal building block for generating gold-assembled nanotubes, providing us with a useful approach for designing some novel tailor-made materials with interesting optoelectronic properties.

Density functional theory (DFT) calculations using the TPSS functional and the cc-pVDZ-PP basis set are employed to determine some noticeable effects of the doping of the W₂ dimer on the structure, stability, and optical properties of pure Au16 gold clusters.