ABSTRACT

Classical molecular dynamic studies of anatase <101> and rutile <110> surfaces immersed in bulk SPC/fw water were performed to investigate the dynamic properties of the semi-mobile water layers formed thereon. Spectral analysis techniques were used to characterise and interpret the observed dynamical behaviour, including the use of frequency domain cross-correlation measures. Both surfaces exhibit distinct layering patterns, wherein molecular motion is inhibited and certain molecular vibrational modes are augmented or diminished. There is evidence that this effect is mediated by coupling of vibrational modes between the observed layers and under-coordinated surface oxygen (O_br) atoms and may play a role in the fascinating behaviour of water at TiO₂ interfaces.

摘要

对浸入大量 SPC/fw 水中的锐钛矿 <101> 和金红石 <110> 表面进行经典分子动力学研究，以研究其上形成的半流动水层的动态特性。频谱分析技术用于表征和解释观察到的动态行为，包括使用频域互相关测量。两个表面都表现出不同的分层图案，其中分子运动被抑制，某些分子振动模式被增强或减弱。_{有证据表明，这种效应是通过观察到的层和欠协调的表面氧 (O br} ) 原子之间的振动模式耦合来介导的，并且可能在水在 TiO ₂界面上的令人着迷的行为中发挥作用。