Structures And Energetics Of Silicon Nanotubes From Molecular Dynamics And Density Functional Theory

Authors

Amritanshu Palaria, Purdue University - Main CampusFollow
Gerhard Klimeck, Purdue University - Main CampusFollow
Alejandro Strachan, Purdue University - Main CampusFollow

Comments

©2008 The American Physical Society. doi:10.1103/PhysRevB.78.205315

Abstract

We 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).

Keywords

Nanowires, Performance, Field

Date of this Version

11-2008