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    • Keywords


      Gold; sulphur; polysulphide; DFT; polymerization; stability.

    • Abstract


      Stability of gold–polysulphide species was investigated using density functional theory computations. Results showed that the stability of sulphur allotrope enhances with increasing number of sulphur atoms such that S$_8$ is the most stable allotrope. For small allotropes (S$_2$–S$_4$), chain sulphur structures form the most stable geometries. However, for the larger allotropes (S$_5$–S$_8$), the cyclic structures are the most stable ones. The HOMO–LUMO gap showed a decreasing and an increasing trend for the chain and cyclic sulphur structures, respectively. Moreover, formation of S–Au is the most favourable sulphur–gold interaction among all the examined cases. Whereas, the formation of S$_5$–Au and S$_6$–Au compounds are also comparably favourable. S$_7$ allotrope builds the weakest interaction with gold surface. The S$_8$ as the most stable sulphur allotrope has a higher tendency towards gold surface, compared to the chain allotropes. The ultimate structure of sulphur allotropes formed as a result of polymerization were found to be isomers.

    • Author Affiliations



      1. Department of Earth Science Engineering, Arak University of Technology, Arak 38135 1177, Iran
      2. Department of Physics, University of Science and Technology, Tehran 1684613114, Iran
      3. John and Willie Leone Family Department of Energy and Mineral Engineering, The Pennsylvania State University, University Park 16802, USA
      4. Department of Mining Engineering, Tarbiat Modares University, Tehran 14115-111, Iran
      5. Department of Physics, University of Tehran, Tehran 1417935840, Iran
    • Dates

  • Bulletin of Materials Science | News

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