Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional TheoryPRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems
AbstractWe use molecular dynamics with a first-principles-based force field and density functional theory to predict the atomic structure, energetics, and elastic properties 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's moduli (from 72 to 123 GPa).
Date of this Version11-1-2008
Citation InformationAmritanshu Palaria, Gerhard Klimeck and Alejandro Strachan. "Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory" (2008)
Available at: http://works.bepress.com/gerhard_klimeck/139/