title: Theoretical and experimental insights into the surface chemistry of semiconductor quantum dots.
abstract: We present a series of non-stoichiometric cadmium sulfide quantum-dot (QD) models. Using density functional theory (DFT) and semi-empirical molecular orbital (MO) calculations, we explore the ligand binding and exchange chemistry of these models. Their surface morphology allows for these processes to be rationalized on the atomic scale. This is corroborated by ultraviolet-visible (UV-vis), infrared (IR), and inductively coupled plasma-optical emission spectroscopy (ICP-OES).
authors.affiliation: Computer Chemie Centrum, Department of Chemistry and Pharmacy, Friedrich-Alexander-Universität Erlangen-Nürnberg , Nägelsbachstraße 25, 91052 Erlangen, Germany.
authors.forename: Johannes T
authors.initials: JT
authors.lastname: Margraf
authors.forename: Andrés
authors.initials: A
authors.lastname: Ruland
authors.forename: Vito
authors.initials: V
authors.lastname: Sgobba
authors.forename: Dirk M
authors.initials: DM
authors.lastname: Guldi
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
mesh_terms: D045663:Quantum Dots; D012666:Semiconductors; D013054:Spectrophotometry, Atomic