Electronic structure of thiolate-covered gold nanoparticles: Au102(MBA)44.

  title={Electronic structure of thiolate-covered gold nanoparticles: Au102(MBA)44.},
  author={Yan Li and Giulia Galli and François Gygi},
  journal={ACS nano},
  volume={2 9},
We present first principles, density functional theory (DFT) calculations of the structural and electronic properties of thiolate-protected gold nanoparticles [Au(102)(MBA)(44) ] that have been recently crystallized and measured by X-ray diffraction. Our calculations yield structural properties in very good agreement with experiment and reveal the impact of thiolate adsorption on both the surface geometry and the electronic structure of the gold core; in particular, within DFT we observe the… CONTINUE READING


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