A comprehensive set of first-principles calculations was conducted to elucidate the disparity and pH-dependency of the corrosion inhibition performance of benzotriazole and 1,2,4-triazole in copper chemical mechanical polishing (CMP) slurry. Unlike previous calculations adopted the simplified and rigid model with neutral molecules adsorbed on metallic copper surface, the models, including Cu and CuO surfaces covered with O or -OH species, as well as neutral and deprotonated forms of inhibitor molecules, were constructed to simulate the adsorption interface based on the experimental results. The calculated adsorption energy successfully explained the pH-dependency of the inhibition ability of the two inhibitors.

中文翻译：

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第一性原理洞察化学机械抛光浆料中苯并三唑和1,2,4-三唑对铜的缓蚀能力的pH依赖性

进行了一套全面的第一性原理计算，以阐明铜化学机械抛光 (CMP) 浆料中苯并三唑和 1,2,4-三唑的缓蚀性能的差异和 pH 依赖性。与之前的计算采用中性分子吸附在金属铜表面上的简化和刚性模型不同，该模型包括覆盖有 O 或 -OH 物质的 Cu 和 CuO 表面，以及中性和去质子化形式的抑制剂分子，旨在模拟基于实验结果的吸附界面。计算出的吸附能成功地解释了两种抑制剂的抑制能力的pH依赖性。