Spin Effects in isolated mono- and bilayer molybdenum disulfide Nanowires (original) (raw)

2012

Abstract

ABSTRACT Inspired by the recent synthesis of needle-like MoS2 nanoparticles, we have investigated the properties of isolated quasi-one dimensional MoS2 nanowires. These nanostructures deserve a special interest since they constitute one of the smallest self-supported MoS2 systems with promising catalytic properties. A complete description of the edge, electronic and spin properties for different sulfur saturations is extremely important for the future developments of novel MoS2-based nanocatalysts. In this work we have performed ab initio simulations within the Density Functional Theory framework with the Siesta code to study the structural, electronic and spin properties of quasi-one dimensional MoS2 Nanostructures. We observed that a change in the number of Mo atoms on the unit cell affects greatly the electronic properties. Interestingly, metallic states are found in all the low-energy models. Also, both for mono- and bilayer the spin states are also localized at the active nanowire edges. We also noticed the presence of a variety of spin regimes suggesting the connection between magnetism and its catalytic properties. In spite of the observed pairing of S dimers at the Mo-edge in some cases, we do not observe a Peierls-like metal-insulator transition.

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