Properties of Single Wall Carbon Nanotubes: A Density Functional Theory Study

摘要

We present a study of single-wall carbon nanotubes (SWCNTs) for C(n,n) and C(n,0), n=(4,6,8,10), modeled as isolated tubes or crystalline-ropes, using a full-potential linear combination of atomic orbitals (FP-LCAO) density functional theory (DFT) approach. Structural and mechanical properties agree well with previous theoretical and experimental work. The study provides further insight, for example, into structural aspects of SWCNTs, where we note a different trend for bond lengths in armchair and zigzag tubes. An up-shift of the Raman radial breathing mode (RBM) due to intertube interactions was calculated and compared to experiment and previous theoretical studies. Our calculations provide an example for a computational approach to be used in studying SWCNT materials for defense related applications.