Abstract

The adsorption and passivation reactions of 5-methyl benzotriazole (MBTA) with different copper samples (as received, citric acid treated and citric acid and KIO₄ treated) were studied. The experiments were characterized by contact angle measurement, potentiodynamic polarization curve, electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy. The results showed that the adsorption behavior of MBTA on different treated surfaces was different and MBTA was preferentially adsorbed on the surface of citric acid treated copper. Based on the density functional theory, quantum chemical descriptors such as the frontier molecular orbital energies E_HOMO, E_LUMO and the energy gap between them, molecular electrostatic potential, and Fukui function had been calculated and discussed. The adsorption mechanism of MBTA and copper surface was further revealed, which had positive significance for the corrosion inhibition of copper surface in copper interconnection CMP.

Graphic Abstract

中文翻译：

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了解Cu-MBTA钝化膜在铜表面的吸附和抑制机理：实验与DFT研究的结合

摘要

研究了5-甲基苯并三唑（MBTA）在不同铜样品（接收，柠檬酸处理，柠檬酸和KIO ₄处理）上的吸附和钝化反应。通过接触角测量，电位动力学极化曲线，电化学阻抗谱和X射线光电子能谱对实验进行了表征。结果表明，MBTA在不同处理表面的吸附行为不同，MBTA优先吸附在柠檬酸处理的铜表面。基于密度泛函理论，诸如边界分子轨道能量E _HOMO，E _LUMO的量子化学描述子计算了它们之间的能隙，分子静电势和Fukui函数。进一步揭示了MBTA和铜表面的吸附机理，对于抑制铜互连CMP中铜表面的腐蚀具有积极意义。

图形摘要