DFT studies of the interactions of a graphene layer with small water aggregates.

@article{Freitas2011DFTSO,
  title={DFT studies of the interactions of a graphene layer with small water aggregates.},
  author={R. R. Q. Freitas and R. Rivelino and F. Mota and C. M. D. de Castilho},
  journal={The journal of physical chemistry. A},
  year={2011},
  volume={115 44},
  pages={
          12348-56
        }
}
We have investigated the structure, adsorption, electronic states, and charge transfer of small water aggregates on the surface of a graphene layer using density functional theory. Our calculations were focused on water adsorbates containing up to five water molecules interacting with one and both sides of a perfect freestanding sheet. Different orientations of the aggregates with respect to the graphene sites were considered. The results show that the adsorption energy of one water molecule is… Expand
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