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Strained structure of differently prepared amorphous TiO2 nanoparticle: Molecular dynamics study

Published online by Cambridge University Press:  24 August 2011

Kulbir Kaur ,
Satya Prakash  and
Navdeep Goyal
Kulbir Kaur*
Affiliation:
Department of Physics, Panjab University, Chandigarh 160014, India
Satya Prakash
Affiliation:
Department of Physics, Panjab University, Chandigarh 160014, India
Navdeep Goyal
Affiliation:
Department of Physics, Panjab University, Chandigarh 160014, India
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Matusi–Akaogi force field is used in molecular dynamics simulations to generate three samples of amorphous TiO2 of 3-nm size under different heating and quenching rates. The averaged pair correlation functions, coordination numbers, bond lengths, bond angles, and dihedral angles are calculated at 315 K. It is found that overcoordinated Ti and O atoms are in the core region, 6- and 3-fold coordinated Ti and O atoms are in the central part, and undercoordinated Ti and O atoms are in the vicinity of the surface. The correlations are significant up to 10 Å and vanish at the particle size. The calculated averaged bond lengths for short-range interparticle correlations agree with the experimental data. The discrete bond angles and dihedral angles of crystalline sphere get distributed over complete range in the amorphous phase and closer strained atomic network is predicted. The relative variance in the atomic arrangements in three samples is within 4%.

Keywords

NanoscaleAmorphousStructural
Type
Articles
Information
Journal of Materials Research , Volume 26 , Issue 20 , 28 October 2011 , pp. 2604 - 2611
Copyright
Copyright © Materials Research Society 2011

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