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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces
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Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces

机译：肼与低折射率铜表面相互作用的密度泛函理论计算

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We have used density functional theory calculations to study the adsorption of hydrazine on a number of low-index copper surfaces, which are found in the experimentally produced shapes and structures of copper nanoparticles. The (111), (100), and (110) surfaces have been modeled as slabs, and we have measured their interaction with the experimental reducing agent hydrazine, N2H4, which strongly favors the gauche conformation. Our calculations show that hydrazine binds most strongly to the (110) surface, where the hydrazine bridges surface copper atoms with the molecule twisted to avoid an eclipsed structure. However, similar bridging structures are found to be unfavorable on the (100) and (111) surfaces. On these surfaces, one of the nitrogen atoms favors the atop site of a surface copper atom and the molecule is inclined to the surface, retaining the gauche configuration. Various low-energy structures on each surface have been compared, and for the most favorable adsorbate/surface configurations, the strength of binding of the molecule shows the order (111) < (100) < (110). The change in experimental crystal shape found with increased hydrazine concentration in the reaction mixture may be explained by the stronger binding of hydrazine to the (100) faces compared to binding to the (111) faces, which results in growth on the (111) faces: pentagonal particles grow to elongated particles, spheres grow to cubes, and the triangular particles observed are composed entirely of (111) surfaces.
机译：我们已经使用密度泛函理论计算来研究肼在许多低折射率铜表面上的吸附，这些低折射率铜表面是通过实验生产的铜纳米颗粒的形状和结构发现的。 （111），（100）和（110）表面已建模为平板，并且我们测量了它们与实验性还原剂肼N2H4的相互作用，后者强烈支持gauche构象。我们的计算表明，肼与（110）表面的结合最牢固，其中肼通过扭曲分子桥接表面铜原子，从而避免了黯淡的结构。然而，发现在（100）和（111）表面上类似的桥接结构是不利的。在这些表面上，一个氮原子偏向表面铜原子的顶部，分子向该表面倾斜，从而保持了网状结构。已比较了每个表面上的各种低能结构，对于最有利的被吸附物/表面构型，分子的结合强度显示顺序为（111）<（100）<（110）。在反应混合物中肼浓度增加时发现的实验晶体形状的变化可能是由于肼与（100）面的结合比与（111）面的结合更强而导致（111）面的生长：五边形粒子长成拉长的粒子，球长成立方体，观察到的三角形粒子完全由（111）表面组成。

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