Nano Archive

Structural properties of amorphous TiO2 nanoparticles

Hoang, V.V. and Zung, H and Trong, N.H.B (2007) Structural properties of amorphous TiO2 nanoparticles. The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics . ISSN 1434-6060 (Print) 1434-6079 (Online)

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Abstract

Structural properties of amorphous TiO2 spherical nanoparticles have been studied in models with different sizes of 2 nm, 3 nm, 4 nm and 5 nm under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous nanoparticle obtained at 350 K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we show the radial density profile in a nanoparticle. Calculations show that size effects on structure of a model are significant and that if the size is larger than 3 nm, amorphous TiO2 nanoparticles have a distorted octahedral network structure with the mean coordination number ZTi−O ≈ 6.0 and ZO−Ti ≈ 3.0 like those observed in the bulk. Surface structure and surface energy of nanoparticles have been obtained and presented.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
ID Code:9589
Deposited By:Dr Vo Van Hoang
Deposited On:31 Aug 2010 12:26
Last Modified:31 Aug 2010 12:26

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