Structure and electronic properties of molybdenum monatomic wires encapsulated incarbon nanotubes

Abstract

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