The origin of 1560 cm−1 band in experimental IR spectra of water adsorbed on TiO2 surface: Ab initio assessment
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- 作者：Ruslan Kevorkyants ; ruslan.kevorkyants@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Aida V. Rudakova ; Yuri V. Chizhov ; Kirill M. Bulanin
- 关键词：DFT ; TiO2 ; Water adsorption ; Vibrational mode&rsquo ; s analysis ; Infrared spectra
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：1 October 2016
- 年：2016
- 卷：662
- 期：Complete
- 页码：97-101
- 全文大小：645 K
文摘
id="p0005">We perform DFT study on vibrational spectrum of water layer on Ti8O16 nanocluster.
id="p0010">The calculated v2 frequency agrees well with experimental IR spectral feature at 1560 cm−1.
id="p0015">The v2 frequency depends linearly on a distance between water molecules and the TiO2 surface.