Functionalized adamantane: fundamental building blocks for nanostructure self-assembly

TL;DR

This study uses first principles calculations to analyze the stability and electronic properties of functionalized adamantane molecules, proposing their potential as building blocks for nanostructure self-assembly.

Contribution

It introduces stable functionalized adamantane molecules and explores their use as fundamental units in nanostructure self-assembly, supported by computational analysis.

Findings

Boron and nitrogen functionalized molecules are energetically stable.

A hypothetical zincblende crystal of tetra-bora- and tetra-aza-adamantane has a large bandgap.

The molecular crystal has a bulk modulus of 20 GPa.

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.