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We report first principles calculations on the electronic and structuralproperties of chemically functionalized adamantane molecules, either inisolated or crystalline forms. Boron and nitrogen functionalized molecules,aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be verystable 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-adamantane, wasinvestigated. This molecular crystal presented a direct and large electronicbandgap and a bulk modulus of 20 GPa. The viability of using thosefunctionalized molecules as fundamental building blocks for nanostructureself-assembly is discussed.

Functionalized adamantane: fundamental building blocks for nanostructure self-assembly