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arXiv · 1204.2884

Functionalized adamantane: fundamental building blocks for nanostructure self-assembly

Joelson Cott Garcia·João F. Justo·Wanda V. M. Machado·Lucy V. C. Assali
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Abstract

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.

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Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado, Lucy V. C. Assali. 2012-04-13. Functionalized adamantane: fundamental building blocks for nanostructure self-assembly. https://doi.org/10.1103/physrevb.80.125421

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