Semiconducting Cyanide–Transition‐Metal Nanotubes

Abstract We propose a new type of structurally simple and energetically stable cyanide–transition‐metal nanotube, based on the planar structure of M(CN)₂, (M=Ni, Pd, Pt). These nanotubes have a semiconducting character with a large bandgap (2–3 eV) that is insensitive to chirality and diameter. The energetic, electronic, and mechanical properties of these materials in both planar and tubular forms are studied through first‐principles density functional theory calculations. The calculations reveal interesting multicenter bonding features, which should lead to preferential growth of tubes of a particular chirality. These intrinsically semiconducting nanotubes can be readily p‐ or n‐doped, which makes them good candidates for nanoscale elements in electronic devices.