Theoretical studies on lattice-oriented growth of single-walled carbon nanotubes on sapphire

Due to their excellent mechanical and electrical properties, single-walled carbon nanotubes (SWNTs) can find broad applications in many areas, such as field-effect transistors, logic circuits, sensors and flexible electronics. High-density, horizontally aligned arrays of SWNTs are essential for high performance electronics. Many experimental studies have demonstrated that chemical vapor deposition growth of nanotubes on crystalline substrates such as sapphire offers a promising route to achieve such dense, perfectly aligned arrays. In this work, a theoretical study is performed to quantitatively understand the van der Waals interactions between SWNTs and sapphire substrates. The energetically preferred alignment directions of SWNTs on A-, R- and M-planes and the random alignment on the C-plane predicted by this study are all in good agreement with experiments. It is also shown that smaller SWNTs have better alignment than larger SWNTs due to their stronger interaction with sapphire substrate. The strong vdW interactions along preferred alignment directions can be intuitively explained by the nanoscale 'grooves' formed by atomic lattice structures on the surface of sapphire. This study provides important insights to the controlled growth of nanotubes and potentially other nanomaterials.