title: On the size-dependent behavior of nanocrystal-ligand bonds.
abstract: Recent experiments have indicated that 3-mercapto-1-propanol ligands display a size-dependent binding energy of attachment to the surface of II-VI semiconductor nanocrystals. Using semiempirical calculations, we exhaustively calculate the energy of this bond at each surface site, for CdSe and CdSe/CdS core/shell nanocrystals ranging from 1.8 to 4.1 nm in diameter. Our results suggest that the experimentally observed changes in binding energy are due to the distribution of surface facets on the nanocrystals, and not related to the band gap, as proposed in the experimental paper.
authors.affiliation: Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors.forename: Joshua
authors.initials: J
authors.lastname: Schrier
authors.forename: Lin-Wang
authors.initials: LW
authors.lastname: Wang