biostudies-literatureChung YKNational Research Foundation of Korea (NRF)National Research Foundation of Korea1222https://www.ebi.ac.uk/biostudies/studies/S-EPMC6362008biostudies-literatureUnknown9(1)The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo₆S₃I₆. To facilitate further development of Mo₆S₃I₆ nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo₆S₃I₆ nanowires based on density functional theory. We explored various combinations of atomic structures by changing the positions of sulfur and iodine atoms linked to the two Mo₆ octahedra in the Mo₆S₃I₆ unit cell. We found two sScientific reportsStructural and electronic properties of Mo₆S₃I₆ nanowires by newly proposed theoretical compositional ordering.PMC6362008NRF-2017R1A4A1015770Chung YKChoi JYChae SHuh JLee WGfalseStructural and electronic properties of Mo₆S₃I₆ nanowires by newly proposed theoretical compositional ordering.The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo₆S₃I₆. To facilitate further development of Mo₆S₃I₆ nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo₆S₃I₆ nanowires based on density functional theory. We explored various combinations of atomic structures by changing the positions of sulfur and iodine atoms linked to the two Mo₆ octahedra in the Mo₆S₃I₆ unit cell. We found two s2019-01-01T00:00:00Z2019 Feb2025-04-25T17:25:56.792Z2019-03-26T22:50:47ZS-EPMC63620083071872110.1038/s41598-018-37818-7