Dissemin is shutting down on January 1st, 2025

Published in

American Institute of Physics, Journal of Applied Physics, 2(107), p. 024307

DOI: 10.1063/1.3284936

Links

Tools

Export citation

Search in Google Scholar

Theoretical studies on electronic and magnetic properties of ultrathin Mo nanowires

Journal article published in 2010 by Anu Bala ORCID, Poorva Singh, Tashi Nautiyal, Sushil Auluck
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

We present a detailed theoretical study on electronic and magnetic properties of Mo nanowires with different structures. The ultrathin nanowires of this 4d transition metal show a unique behavior for the stability. We notice that zigzag structure is stable at the lower values of nearest neighbor distance. On slightly stretching the nanowire, the ladder structure is preferred while the dimerized structure, with the highest value of cohesive energy, is the most stable structure at larger nearest neighbor distances. This work suggests that magnetic ordering of Mo nanowires can be tuned with structure. The linear and ladder structures of Mo nanowires show antiferromagnetic ordering. Equilateral zigzag structure prefers a nonmagnetic state whereas the planar zigzag structure is ferromagnetic. The dimerized structure stands out showing degenerate nonmagnetic and ferromagnetic states. The highest value of magnetic moment (~1.16 muB/atom) is predicted for linear chains. Relative break force values suggest that these nanowires would be difficult to be realized. The density of states and band structure shine light on engineering the electronic properties with structural tailoring. We notice that dimerized structure is the only one which can be used in semiconducting applications with a band gap of 1.1 eV. Interestingly, all these Mo nanowires show a signature of covalent bonding coexisting with metallic charge sharing, the former getting enhanced with the stretching of the wire.