{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chung YK"],"funding":["National Research Foundation of Korea (NRF)","National Research Foundation of Korea"],"pagination":["1222"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6362008"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["9(1)"],"pubmed_abstract":["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 Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub>. To facilitate further development of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> 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 Mo<sub>6</sub> octahedra in the Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> unit cell. We found two s"],"journal":["Scientific reports"],"pubmed_title":["Structural and electronic properties of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> nanowires by newly proposed theoretical compositional ordering."],"pmcid":["PMC6362008"],"funding_grant_id":["NRF-2017R1A4A1015770"],"pubmed_authors":["Chung YK","Choi JY","Chae S","Huh J","Lee WG"],"additional_accession":[]},"is_claimable":false,"name":"Structural and electronic properties of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> nanowires by newly proposed theoretical compositional ordering.","description":"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 Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub>. To facilitate further development of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> 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 Mo<sub>6</sub> octahedra in the Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> unit cell. We found two s","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Feb","modification":"2025-04-25T17:25:56.792Z","creation":"2019-03-26T22:50:47Z"},"accession":"S-EPMC6362008","cross_references":{"pubmed":["30718721"],"doi":["10.1038/s41598-018-37818-7"]}}