Long structures of H₂O molecules adsorbed along the valleys of the V₂O₅(001) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that adsorption of H₂O structures takes place, both via oxygen atoms bound to vanadium atoms and via hydrogen atoms bound to different surface oxygen atoms. The average interactions are weaker than those obtained for small water clusters in a previous article. Density of states results reveal that the energy gap between the valence and conduction bands is reduced from that one calculated for the clean surface.

中文翻译：

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H ₂ O分子的长结构吸附在V ₂ O ₅（001）表面上。DFT + U研究包括范德华相互作用

利用包括范德华相互作用在内的密度泛函理论，已经确定并研究了沿V ₂ O ₅（001）表面的谷吸附的H ₂ O分子的长结构。目前的研究表明，H ₂ O结构的吸附是通过结合在钒原子上的氧原子和通过结合在不同表面氧原子上的氢原子发生的。平均相互作用比上一篇文章中的小水团获得的相互作用弱。状态密度结果表明，价带和导带之间的能隙比为清洁表面计算的能隙要小。