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

TL;DR

This study uses density functional theory to analyze the structure and electronic properties of molybdenum monoatomic wires encapsulated in carbon nanotubes, revealing potential for creating conductive nanostructures.

Contribution

It identifies optimal nanotube sizes and atomic arrangements for encapsulating Mo wires, and predicts their metallic behavior despite insulating components.

Findings

Optimal nanotube sizes for encapsulation identified

Encapsulated Mo wires exhibit metallic conduction

Hybrid nanostructures with potential electronic applications

Abstract

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.