@article{Kang2010,
abstract = {Using first principles density functional theory, we investigate the structural, electronic and magnetic properties of isolated and bundled Mo$_6$S$_{9-x}$I$_x$ nanowires with $x=3$, 4.5, and 6. The unit cell of each system contains two Mo$_6$ octahedra decorated with S and I atoms and two S$_3$ linkages. Due to the bistability of each sulfur linkage, finite-length nanowires or nanowire bundles exhibit many stable structural minima. We explore the structural stability, elastic behavior and electronic structure at all these minima for each composition $x$. We find that the axial strain and inter-wire interaction in bundles significantly modify the electronic structure. The most intriguing changes occur in nanowires with $x=4.5$ and 6, which change from metal to semiconductor or undergo a magnetic transition upon axially stretching or compressing the nanowires or upon changing the inter-wire separation.},
author = {Kang, Seoung-Hun and Kwon, Young-Kyun and Tom\'{a}nek, David},
doi = {10.1088/0953-8984/22/50/505301},
issn = {1361-648X},
journal = {Journal of Physics: Condensed Matter},
month = dec,
number = {50},
pages = {505301},
pmid = {21406792},
title = {{Interplay between structural and electronic properties of bundled Mo$_6$S$_{9-x}$I$_x$ nanowires.}},
volume = {22},
year = {2010}
}