  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-adamantane, was
investigated. This molecular crystal presented a direct and large electronic
bandgap and a bulk modulus of 20 GPa. The viability of using those
functionalized molecules as fundamental building blocks for nanostructure
self-assembly is discussed.
