A QM/MM approach for the study of monolayer-protected gold clusters

@article{Banerjee2012AQA,
  title={A QM/MM approach for the study of monolayer-protected gold clusters},
  author={Sandipan Banerjee and John A Montgomery and Jos{\'e} A. Gasc{\'o}n},
  journal={Journal of Materials Science},
  year={2012},
  volume={47},
  pages={7686-7692}
}
We report the development and implementation of hybrid methods that combine quantum mechanics (QM) with molecular mechanics (MM) to theoretically characterize thiolated gold clusters. We use, as training systems, structures such as Au25(SCH2–R)18 and Au38(SCH2–R)24, which can be readily compared with recent crystallographic data. We envision that such an approach will lead to an accurate description of key structural and electronic signatures at a fraction of the cost of a full quantum chemical… 
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