Journal
NANO LETTERS
Volume 9, Issue 12, Pages 4198-4203Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl9024215
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Funding
- American Chemical Society Petroleum Research Fund
- Department of Energy through Basic Energy Sciences [DE-FG0207ER46414]
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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 higher-order 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.
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