Journal
PHYSICAL REVIEW B
Volume 76, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.76.235310
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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.
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