Abstract

We performed a first-principles investigation on the structural, electronic andoptical properties of crystals made of chemically functionalized adamantanemolecules. Several molecular building blocks, formed by boron and nitrogensubstitutional functionalizations, were considered to build zinc blende andwurtzite crystals, and the resulting structures presented large bulk moduli andcohesive energies, wide and direct bandgaps, and low dielectric constants (low-κ materials). Those properties provide stability for such structures up to room temperature,superior to those of typical molecular crystals. This indicates a possible road map forcrystal engineering using functionalized diamondoids, with potential applications rangingfrom space filling between conducting wires in nanodevices to nano-electromechanicalsystems.

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