Stability and electronic structure of CdSe nanorods from first principles

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