Structures and Energetics of Si Nanotubes from Molecular Dynamics and Density Functional Theory

We use molecular dynamics (MD) with a first principles-based force field (ReaxFF) and density functional theory (DFT) to predict the atomic structure, energetics and elastic propoerties of Si nanotubes. We find various low-energy and low-symmetry hollow structures with external diameters of about 1 nm. These are the most stable structures in this small-diameter regime reported so far and exhibit properties very different from the bulk. While the cohesive energies of the four most stable nanotubes reported here are similar (from 0.638 to 0.697 eV above bulk Si), they have disparate Young\u27s moduli (from 72 to 123 GPa)