Structure and electronic properties of molybdenum monatomic wires encapsulated in carbon nanotubes

Monatomic chains of molybdenum encapsulated in single-walled carbon nanotubes (CNTs) of different chiralities are investigated using density functional theory. We determine the optimal size of the CNT for encapsulating a single atomic wire, as well as the most stable atomic arrangement adopted by the wire. We also study the transport properties in the ballistic regime by computing the transmission coefficients and tracing them back to the electronic conduction channels of the wire and the host. We predict that CNTs of appropriate radii encapsulating a Mo wire have metallic behavior, even if both the nanotube and the wire are insulators. Therefore, encapsulation of Mo wires in CNTs is a way to create conductive quasi-one-dimensional hybrid nanostructures.