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Force-Field Choice for the Simulation of TiO2- and ZrO2- Based Nanotubes.

Название публикации: 
Force-Field Choice for the Simulation of TiO2- and ZrO2- Based Nanotubes.
Доклад на конференции
A. V. Bandura
V. Teil
R. A. Evarestov
Выходные данные публикации: 
In Book of Abstracts of International conference "Functional materials and nanotechnologies 2013" University of Tartu. Institute of Physics, Tartu, Estonia in April, 21 – 24, 2013. PO-69
Дата публикации: 
<p>A combination of quantum mechanical methods and classical force-fields forms an approach which gives the possibility to extend the results of ab initio calculations obtained for relatively small systems to the nanosystems of reliable dimensions. In this work we check the applicability of the existing parameterizations of the Born-Mayer potential to the simulation of the titania and zirconia nanotubes. The different modifications of the bulk TiO2 and ZrO2 crystals have been used as the primary test systems to select the suitable force fields. Finally, three parameterizations [1&ndash;3] have been chosen for TiO2 systems and two parameterizations [2,3] for ZrO2 systems. The nanotubes under consideration have been folded from the different layers of cubic and tetragonal phases of titania and zirconia. The 3-plane (111) layers of fluorite (Pm3m) structure have been employed for construction of the nanotubes with the hexagonal morphology. The 6-plane (001) layers of tetragonal (P42/nmc) modification have been used to obtain the nanotubes with lepidocrocite morphology, and 6-plane (101) layers of anatase (I41/amd) structure have been used for the nanotubes with the corresponding morphology. Force-field based calculations of nanotubes of the different chirality and with the diameter about 20 &Aring; have demonstrated that only parameterizations [1,3] are able to reproduce the nanotubes strain energy correctly. All the selected fields produce the reliable nanotube structure; however none of them can give the reasonable formation energy of the nanotubes and nanolayers.</p>
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