title: Self-healing of CdSe nanocrystals: first-principles calculations.
abstract: Ab initio calculations of the structural, electronic, and optical properties of CdSe nanoparticles are presented. The atomic structures of the clusters are relaxed both in vacuum and in the presence of surfactant ligands. In both cases, we predict significant geometrical rearrangements of the nanoparticle surface while the wurtzite core is maintained. These reconstructions lead to the opening of an optical gap without the aid of passivating ligands, thus "self-healing" the surface electronic structure. Our calculations also predict the existence of a midgap state responsible for recently observed subband emission.
authors.affiliation: Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
authors.forename: Aaron
authors.initials: A
authors.lastname: Puzder
authors.forename: A J
authors.initials: AJ
authors.lastname: Williamson
authors.forename: François
authors.initials: F
authors.lastname: Gygi
authors.forename: Giulia
authors.initials: G
authors.lastname: Galli