Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation

Craig J. Tainter, George C Schatz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A ReaxFF reactive force field is developed and used for molecular dynamics studies of reactions that occur when diethyl zinc is exposed to a graphene surface that has been functionalized with epoxide groups. From past experiments, it is known that these conditions lead to zinc oxide nanoparticle formation. Molecular dynamics simulations are used to provide atom-level detail into the nanoparticle formation process, including the mechanisms whereby oxygen is abstracted from the graphene surface, thus enabling condensation reactions in which multiple zinc-containing species form zinc oxide fragments and ultimately nanoparticles. Structural properties of the nanoparticles show nonstoichiometric zinc oxide structures with average coordination numbers of 3.6 around each zinc. Time-dependent density functional theory calculations show that the absorption spectra of these clusters are red-shifted by a few tenths of an electronvolt compared to that of a wurtzite crystal structure, representing transitions from oxygen 2p's near the cluster surface to zinc 4s's in the interior.

Original languageEnglish
Pages (from-to)2950-2961
Number of pages12
JournalJournal of Physical Chemistry C
Volume120
Issue number5
DOIs
Publication statusPublished - Feb 18 2016

Fingerprint

Zinc Oxide
Zinc oxide
zinc oxides
field theory (physics)
Zinc
zinc
Nanoparticles
nanoparticles
Graphite
Graphene
Molecular dynamics
graphene
Oxygen
molecular dynamics
Condensation reactions
epoxy compounds
Epoxy Compounds
oxygen
coordination number
wurtzite

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation. / Tainter, Craig J.; Schatz, George C.

In: Journal of Physical Chemistry C, Vol. 120, No. 5, 18.02.2016, p. 2950-2961.

Research output: Contribution to journalArticle

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