First principles modeling of Mo sub(6)S sub(9) nanowires via condensation of Mo sub(4)S sub(6) clusters and the effect of iodine doping on structural and electronic properties

By employing first principles DFT calculations, we propose a new stable model for Mo sub(6)S sub(9) nanowires (NWs) obtained by condensing tetrahedral Mo sub(4)S sub(6) clusters rather than octahedral Mo sub(6)S sub(8) clusters, which are known as magic clusters in the Mo-S polyhedral cluster family...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-02, Vol.18 (7), p.5471-5476
Main Authors: Laraib, Iflah, Karthikeyan, J, Murugan, P
Format: Article
Language:English
Subjects:
Clusters
Condensing
Doping
Electronic properties
Iodine
Molybdenum
Nanowires
Physical properties
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Summary:By employing first principles DFT calculations, we propose a new stable model for Mo sub(6)S sub(9) nanowires (NWs) obtained by condensing tetrahedral Mo sub(4)S sub(6) clusters rather than octahedral Mo sub(6)S sub(8) clusters, which are known as magic clusters in the Mo-S polyhedral cluster family. The pristine NW is found to be metallic and its local structure and physical properties can be tuned by doping of iodine atoms. This doping increases the number of Mo-Mo bonds in the NW, thus, Mo sub(4) tetrahedra are initially fused to the Mo sub(6) octahedron, and then, to the Mo sub(8) dodecahedron. Further, a close correlation among the Mo-Mo bonding in the local structure, mechanical and electronic properties, is observed from our study. Finally, the stability of the pristine and iodine doped Mo sub(8)S sub(12-x)I sub(x) NW structures obtained from condensation of Mo sub(4) tetrahedra are found to be quite comparable with that of already reported Mo sub(6)S sub(9-x) I sub(x) NWs with Mo sub(6) octahedra as building blocks.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp06085k