Abstract Density functional theory was used to investigate the adsorption of imidazole (IMD), benzotriazole (BTAH) and 2-mercaptobenzoxazole (MBO) on the grain boundary (GB) of Cu (100) surface. Results show that molecules prefer to adsorb on the grain boundary with the larger distortion degree and more adsorption sites. The main interaction of molecules and grain boundary is chemisorption through C, N, S Cu bonds in both perpendicular and parallel modes. Hydrogen bonds and the lateral dipole-dipole interactions are also found. Based on the adsorption behaviour, the coverage effect and charge redistribution might be two possible inhibition mechanisms of inhibitor molecules.

中文翻译：

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Cu(100)表面晶界吸附咪唑的DFT研究

摘要 利用密度泛函理论研究了咪唑（IMD）、苯并三唑（BTAH）和2-巯基苯并恶唑（MBO）在Cu（100）表面晶界（GB）上的吸附。结果表明，分子更倾向于吸附在畸变程度较大、吸附位点较多的晶界上。分子和晶界的主要相互作用是通过 C、N、S Cu 键以垂直和平行模式进行化学吸附。还发现了氢键和横向偶极-偶极相互作用。基于吸附行为，覆盖效应和电荷重新分布可能是抑制剂分子的两种可能的抑制机制。