Molecular Maquettes of the Pyrite Surface Sites

<p>The dataset provides an introductory level representation of the <em>n</em>(FeS₂)_(p)&nbsp;nanoparticles with <em>n</em>=4, <em>n</em>=8, <em>n</em>=18, and <em>n</em>=32 Fe ions. In addition to the paramagnetic and coupled peripheral Fe ions, the latter two compositions involve one and six, low spin, bulk Fe²⁺ sites&nbsp;as in the pyrite crystal structure.</p> <p>Calculations&nbsp;were carried out at the MN15/def2SVP level along with all models being embedded into a polarizable continuum model (SMD). The zip files contain representative files that support the XYZ Cartesian Coordinate files. They include spin density contour&nbsp;plots, formatted&nbsp;checkpoint files,&nbsp;the corresponding cube&nbsp;and the output files. Initial model structures were created using the high resolution, low temperature crystal&nbsp;structure</p> <p>An extension is being curated in order to disseminate the structure and electronic properties/features of these nano-scale models of reactive pyrite surfaces.</p> <p>Please stay tuned for further updates ...</p>