Functionalized adamantane: Building blocks for nanostructure self-assembly

@article{Garcia2009FunctionalizedAB,
  title={Functionalized adamantane: Building blocks for nanostructure self-assembly},
  author={Joelson Cott Garcia and J. Justo and W. Machado and L. V. Assali},
  journal={Physical Review B},
  year={2009},
  volume={80},
  pages={125421}
}
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be very stable in terms of energetics, consistent with available experimental data. Additionally, a hypothetical molecular crystal in a zincblende structure, involving the pair tetra-bora-adamantane and tetra-aza… Expand

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