Structural study of TiO₂ nanotube based to the (101) anatase surface

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• 作者：Sarra Dargouthi^a ; ^{sdargouth@gmail.com} ; Christian Minot^b ; ^c ; Bahoueddine Tangour^a
• 关键词：DFT ; TiO2 ; Nanotube
• 刊名：Superlattices and Microstructures
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：102
• 期：Complete
• 页码：307-313
• 全文大小：1049 K
• 卷排序：102

文摘

Calculations were performed using the DFT method in periodic conditions provided by VASP. Six nanotubes of TiO2 were constructed by winding a film from the (101) anatase sheet. All results were always compared with those obtained on the plane surface (101). A correlation between distance DO-O and stability of the nanotube has been shown. The modulation of DO-O foreshadows the adaptability of reactivity on these nanotubes.