A periodic mixed gaussians–plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, Federico Totti
  • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry
  • DOI: 10.1039/c0cp02042g
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