Molecular dynamics simulation of the aggregation of titanium dioxide nanocrystals: Preferential alignment

Mozhgan Alimohammad, Kristen A. Fichthorn

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

Abstract

We use classical molecular-dynamics simulations to study the aggregation of various titanium dioxide (anatase) nanocrystals in vacuum. In all cases, we observe a strong tendency for the nanocrystals to aggregate with certain preferred orientations in a "hinge" mechanism. Although some of the nanocrystals possess significant dipole moments, dipole-dipole interactions do not direct aggregation, implying that higherorder multipole moments are the driving force for preferential alignment. These high-order multipole moments originate from under-coordinated O and Ti surface atoms on the edges between nanocrystal facets, which create localized regions of positive and negative charge. The observed mechanism for preferential alignment may be a driving force for oriented attachment and the growth of anisotropic structures during crystallization.

Original languageEnglish (US)
Pages (from-to)4198-4203
Number of pages6
JournalNano letters
Volume9
Issue number12
DOIs
StatePublished - Dec 9 2009

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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