High-resolution soft X-ray photoelectron spectroscopy of liquid water
High-resolution soft X-ray photoelectron spectroscopy of liquid water
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DOI：
10.1039/c0cp01636e
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Suzuki, Toshinori
中科院分区：
文献类型：
--
作者：
Nishizawa, Kiyoshi;Kurahashi, Naoya;Suzuki, Toshinori
使用液束光电子能谱仪测量液态水（H2O 和 D2O）的高分辨率软 X 射线光电子能谱。 1a(1) (O1s) 能带和最低价 1b(1) 能带具有单峰，如果假设分裂源自两个不同氢键结构中的能级移动，则这与液态水 X 射线发射带的分裂 1b(1) -> 1a(1) 不一致。液态水的第二价3a(1)带表现出平顶，这意味着在宽阔的特征下方存在两个能带，这与无定形冰的3a(1)带的情况类似。两个 3a(1) 能带之间的能量分裂估计为 1.38 eV (H2O) 和 1.39 eV (D2O)。从头计算表明，3a(1) 带的大分裂是水分子的特征，水分子既充当质子供体又充当质子受体。总体结果与液态水中四面体氢键网络的传统模型一致。
High-resolution soft X-ray photoelectron spectra of liquid water (H2O and D2O) were measured using a liquid beam photoelectron spectrometer. The 1a(1) (O1s) band and the lowest valence 1b(1) band had single peaks, which is not consistent with the split 1b(1) -> 1a(1) of the X-ray emission band of liquid water if the splitting is assumed to originate from level shifts in two different hydrogen bonding structures. The second valence 3a(1) band of liquid water exhibited a flat top implying that two bands exist underneath a broad feature, which is similar to the case of the 3a(1) band of amorphous ice. The energy splitting between the two 3a(1) bands is estimated to be 1.38 eV (H2O) and 1.39 eV (D2O). Ab initio calculations suggest that the large splitting of the 3a(1) band is characteristic of water molecules that function as both proton donor and acceptor. The overall result is consistent with the conventional model of a tetrahedral hydrogen-bonding network in liquid water.