Functionalized adamantane: Building blocks for nanostructure self-assembly

  title={Functionalized adamantane: Building blocks for nanostructure self-assembly},
  author={Joelson Cott Garcia and Jo{\~a}o Francisco Justo and Wanda V. M. Machado and Lucy V. C. Assali},
  journal={Physical Review B},
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… 

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