Stability and electronic structure of CdSe nanorods from first principles

An ab initio computational study was performed for wurtzite CdSe nanorods over a range of diameters and cross-sectional topologies as a function of the types of terminating surface facets. Calculations show that hexagonal cross sections containing surface atoms with one dangling bond are highly stable, possessing a large electronic band gap and exhibiting minimal surface reorientation. It is also shown that the total energy of a nanorod of arbitrary size can be approximated by an algebraic expression based on ab initio bulk, surface, and edge energies.