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Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2

Gul, A.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Tomak, A.; Zareie, H. M.; Sahin, H.


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        "affiliation": "Izmir Inst Technol, Dept Bioengn, TR-35430 Izmir, Turkey", 
        "name": "Gul, A."
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      {
        "affiliation": "Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey", 
        "name": "Bacaksiz, C."
      }, 
      {
        "affiliation": "Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey", 
        "name": "Unsal, E."
      }, 
      {
        "affiliation": "Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey", 
        "name": "Akbali, B."
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      {
        "affiliation": "Izmir Inst Technol, Dept Mat Sci & Engn, TR-35430 Izmir, Turkey", 
        "name": "Tomak, A."
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      {
        "affiliation": "Univ Technol Sydney, Sch Phys & Adv Mat, Microstruct Anal Unit, Sydney, NSW 2007, Australia", 
        "name": "Zareie, H. M."
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      {
        "name": "Sahin, H."
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    "description": "We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDTstructure is changed upon conjugation ofHDTon MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2.", 
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