title: Simple Molecular Reactive Force Field for Metal-Organic Synthesis.
abstract: For colloidal quantum dots to transition from research laboratories to deployment as optical and electronic products, there will be a need to scale-up their production to large-scale manufacturing processes. This demand increases the need to understand their formation via a molecular representation of the nucleation of lead sulfide (PbS) quantum dot systems passivated by lead oleate complexes. We demonstrate the effectiveness of a new type of reactive potential, custom-made for this system, that is drawn from simple Morse, Lennard-Jones, and Coulombic components, which can reproduce reactions across a broad range of PbS quantum dot sizes with good accuracy. We validate the capability of this model to capture reactive systems by comparison to ab initio calculations for a reaction between two dots.
authors.affiliation: School of Applied and Engineering Physics and ‡School of Chemical and Biomolecular Engineering, Cornell University , Ithaca, New York 14853, United States.
authors.forename: Jovana
authors.initials: J
authors.lastname: Andrejevic
authors.affiliation: School of Applied and Engineering Physics and ‡School of Chemical and Biomolecular Engineering, Cornell University , Ithaca, New York 14853, United States.
authors.forename: James
authors.initials: J
authors.lastname: Stevenson
authors.affiliation: School of Applied and Engineering Physics and ‡School of Chemical and Biomolecular Engineering, Cornell University , Ithaca, New York 14853, United States.
authors.forename: Paulette
authors.initials: P
authors.lastname: Clancy