暴露于水分子的铜原子触点
Copper atomic contacts exposed to water molecules
摘要：
单原子和分子氢和氧，以及水分子和OH暴露于原子铜密切接触的理论研究已经使用计算方法。作者优化了Cu/H/Cu、Cu/HCuH/Cu、Cu/H $_2$ /Cu、Cu/H $_2$ O/Cu、Cu/OH/Cu、Cu/O/Cu、Cu/O $_2$ /Cu的中等大结构，并计算了接触结的电导和非弹性隧穿光谱（IETS）特性的适当值;阐明它们是铜电极暴露于原子/分子污染物物种的可能结果。在这里，我们还展示了IETS属性，通过从头计算，可以确定的结的几何形状的形式。此外，我们确定键合几何形状的铜电极，直接引起的特定IETS签名，已在最近的实验中观察到的接口。基于低偏压电导和IETS计算，对于铜电极的水暴露的特定情况，得出结论，桥接铜电极的单个氢或单个氧原子不是高电导峰测量的原因。关于模型4，其中一个单独的水分子被认为是桥接成分，我们的计算结果表明，它有一个相对较低的概率是一个合适的候选人。根据目前的计算结果，模型3中的两个氢似乎是分子形式的，尽管它们仍然与相邻的铜原子形成键。计算结果与实验结果的比较表明，模型3是在可接受的协议与现有数据。
英文摘要：
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using computational methods. The authors optimized moderately large structures of Cu/H/Cu, Cu/HCuH/Cu, Cu/H$_2$/Cu, Cu/H$_2$O/Cu, Cu/OH/Cu, Cu/O/Cu, Cu/O$_2$/Cu, and calculated appropriate values for conductance and inelastic tunneling spectroscopy (IETS) properties of the contact junctions; elucidating them as being a possible outcome resulting from the exposure of copper electrodes to the atomic/molecular contaminant species. Here we also demonstrate the IETS properties, by means of ab-initio calculations, that can determine the form of the junction geometries. Furthermore, we identify the bonding geometries at the interfaces of the copper electrodes that directly give rise to the specific IETS signatures that have been observed in recent experiments. Based on low-bias conductance and IETS calculations, for the specific case of water exposure of copper electrodes, it was concluded that a single hydrogen or a single oxygen atom bridging the copper electrodes is not responsible for the high conductance peak measurements. Regarding Model 4, where an individual water molecule is considered to be the bridging constituent, our computational results suggest that it has a relatively low probability of being an appropriate candidate. Based upon current computational results, the two hydrogens in Model 3 appear to be in molecular form, although they still form a bond with the adjacent copper atoms. Comparing computational with experimental results indicates that Model 3 is in acceptable agreement with available data.
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