Molecular dynamics simulation of the aggregation of titanium dioxide nanocrystals: preferential alignment.
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.
Alimohammadi
Mozhgan
M
Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Fichthorn
Kristen A
KA
D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*
D046911:Macromolecular Substances; C009495:titanium dioxide; D014025:Titanium