title: First-principles modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe: a model system for studying the anisotropic growth of CdSe nanocrystals.
abstract: Equilibrium geometries, surface energies, and surfactant binding energies are calculated for selected bulk facets of wurtzite CdSe with a first-principles approach. Passivation of the surface Cd atoms with alkyl phosphonic acids or amines lowers the surface energy of all facets, except for the polar 000 facet. On the nonpolar facets, the most stable configuration corresponds to full coverage of surface Cd atoms with surfactants, while on the polar 0001 facet it corresponds only to a partial coverage. In addition, the passivated surface energies of the nonpolar facets are in general lower than the passivated polar 0001 facet. Therefore, the polar facets are less stable and less efficiently passivated than the nonpolar facets, and this can rationalize the observed anisotropic growth mechanism of wurtzite nanocrystals in the presence of suitable surfactants.
authors.affiliation: National Nanotechnology Lab of INFM, Via Arnesano Km 5, 73100 Lecce, Italy. liberato.manna@unile.it
authors.forename: Liberato
authors.initials: L
authors.lastname: Manna
authors.forename: Lin Wang
authors.initials: LW
authors.lastname: Wang
authors.forename: Roberto
authors.initials: R
authors.lastname: Cingolani
authors.forename: A Paul
authors.initials: AP
authors.lastname: Alivisatos