We report the synthesis of single-crystalline silver nanowires of atomic dimensions. The ultrathin silver wires with 0.4 nanometer width grow up to micrometer-scale length inside the pores of self-assembled calix[4]hydroquinone nanotubes by electro-/photochemical redox reaction in an ambient aqueous phase. The present subnanowires are very stable under ambient air and aqueous environments, unlike previously reported metal wires of approximately 1 nanometer diameter, which existed only transiently in ultrahigh vacuum. The wires exist as coherently oriented three-dimensional arrays of ultrahigh density and thus could be used as model systems for investigating one-dimensional phenomena and as nanoconnectors for designing nanoelectronic devices.

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Using the computer-aided molecular design approach, we recently reported the synthesis of calix[4]hydroquinone (CHQ) nanotube arrays self-assembled with infinitely long one-dimensional (1-D) short hydrogen bonds (H-bonds) and aromatic-aromatic interactions. Here, we assess various calculation methods employed for both the design of the CHQ nanotubes and the study of their assembly process. Our calculations include ab initio and density functional theories and first principles calculations using ultrasoft pseudopotential plane wave methods. The assembly phenomena predicted prior to the synthesis of the nanotubes and details of the refined structure and electronic properties obtained after the experimental characterization of the nanotube crystal are reported. For better characterization of intriguing 1-D short H-bonds and exemplary displaced pi-pi stacks, the X-ray structures have been further refined with samples grown in different solvent conditions. Since X-ray structures do not contain the positions of H atoms, it is necessary to analyze the system using quantum theoretical calculations. The competition between H-bonding and displaced pi-pi stacking in the assembling process has been clarified. The IR spectroscopic features and NMR chemical shifts of 1-D short H-bonds have been investigated both experimentally and theoretically. The dissection of the two most important interaction components leading to self-assembly processes would help design new functional materials and nanomaterials.