Monoatomic chains of molybdenum encapsulated in single walled carbon
nanotubes of different chiralities are investigated using density functional
theory. We determine the optimal size of the carbon nanotube 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 electronic
conduction channels of the wire and the host. We predict that carbon nanotubes
of appropriate radii encapsulating a Mo wire have metallic behavior, even if
both the nanotube and the wire are insulators. Therefore, encapsulating Mo
wires in CNT is a way to create conductive quasi one-dimensional hybrid
nanostructures.Comment: 8 pages, 10 figure