Structure and Energetics of Single-Walled Armchair and Zigzag Silicon Nanotubes

Abstract

In past years carbon nanotubes have been the subject of intensive experimental and theoretical efforts, probing their structural, energetic, mechanical, and electronic properties. Recently the successful synthesis of silicon nanotubes (SiNT) has been reported, making these once-hypothetical structures a new candidate for future nanodevices. Presented here is an ab-initio study of the energetics of infinite armchair and zigzag SiNT structures. The zigzag and armchair nanotubes studied here have been structurally relaxed prior to the calculation of the cohesive and strain energy for each chirality. The structural and energetic properties are then discussed. This constitutes part of an ongoing study examining the importance of chirality in the energetic and electronic properties of silicon nanotubes. Understanding the dependence of the properties of silicon nanotubes on their diameters and chirality is important, if they are to be successfully integrated into the nanodevices of the future.