Bucky-wires and the instability of diamond (111) surfaces in one-dimension

Recent advances in the fabrication and characterization of semiconductor and metallic nanowires are meeting the high expectations of nanotechnologists. Although diamond has remarkable electronic and chemical properties, development of diamond nanowires has been slow, while the development of carbon nanotube-based technologies continues at a furious pace. Recently, the theoretical and experimental observation of the transformation of nanodiamonds into carbon-onions (and vice versa) has led to a new intermediate phase of carbon, denoted "bucky diamond", with a diamond core encased in an carbon onion-like shell. These findings lead to the question of whether a similar transformation occurs in diamond nanowires. We used ab initio techniques to determine the relaxed structure of diamond nanowires with octahedral surface facets, with results exhibiting delamination of octahedral surfaces, and indicating the formation of "bucky-wires". The effects of surface hydrogenation upon this transition also is examined.