# 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={Rafael Rodrigues de Freitas and R. Rivelino and Fernando de B. Mota and Caio M. C. de Castilho},
journal={The journal of physical chemistry. A},
year={2011},
volume={115 44},
pages={
12348-56
}
}
• Published 18 October 2011
• Physics
• The journal of physical chemistry. A
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…

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