本研究的主要目的是建立一個計算機制，用於評估自組裝分子薄膜在銅金屬基板表面的分子覆蓋率。銅作為一種具有優異導熱性和導電性的金屬，在電子產品和工程管線等眾多應用中被廣泛使用。然而，銅同時也具有高氧化性和高擴散係數的性質，這些性質在某些情況下可能對其應用造成不利影響，因此需要添加銅保護層以避免這些情況的發生。自組裝薄膜具有許多優點，包括可以精確控制其厚度達到奈米尺度，
並且在無需外加能量的情況下自發地形成有序的分子排列。此外，可以透過設計分子結構來實現所需的功能。因此，使用自組裝薄膜作為銅保護層可以提供有效的方法來保護銅基板，我們選擇了不同的含氮分子，包括 Benzotriazole (BTZ)、1-Dodecyl-3,5-diamino-1,2,4-triazole (DDT)和 Guanosine (GNO)，作為抑制劑；同時使用長碳鏈硫醇(1-Octadecanethiol, C18SH)，作為標準品。這三種不同的含氮分子具有各自獨特特點，BTZ 具有環狀骨幹結構、DDT 具有鏈狀骨幹結構，而 GNO 則是含氧雜環的結構。將這些分子成長於銅基板上，並使用表面分析技術對分子在銅基板上的生長情況進行簡單確認，並進一步利用 X 光-光電子能譜儀、交流電阻抗頻譜儀以及原子力顯微鏡-穿隧電流模組等不同的儀器，測試並計算自組裝分子在銅上的覆蓋率。
而這些不同的測試方法各有優勢，並進行了結果的比較。研究結果顯示，覆蓋率的大小趨勢為C18SH > BTZ > GNO > DDT。最後，我們還利用理論計算和模擬方法，模擬了分子在銅上的生長機制。這些計算模擬提供了分子在銅基板上活性位點和排列方式的理論解釋和預測，並計算了分子在銅上的鍵結能、HOMO、LUMO 以及能隙等性質，這些分子電子性質有助於解釋為何分子在銅上具有高覆蓋率，建立起表面覆蓋率與分子性質的關係。

This study aims to establish a computational framework to evaluate the molecular coverage of self-assembled monolayers (SAMs) on copper substrates. Copper, renowned for its superior thermal and electrical conductivity, is widely used in electronic devices and pipelines. However, its high reactivity and diffusion coefficient may pose challenges in certain applications, necessitating the incorporation of a copper protection layer. SAMs offer numerous advantages, including precise nanoscale thickness control and spontaneous formation of ordered molecular
arrangements without external energy. Moreover, their functionalities can be tailored by designing molecular structures.
In this research, different nitrogen-containing molecules, namely Benzotriazole (BTZ), 1-Dodecyl-3,5-diamino-1,2,4-triazole (DDT), and Guanosine (GNO), were selected as inhibitors, with 1-Octadecanethiol (C18SH) used as a standard. Each nitrogen-containing molecule possesses distinct structural features: BTZ has a cyclic backbone, DDT has a linear backbone, and GNO contains an oxygen-containing heterocyclic structure.
The molecules were grown on copper substrates, and surface analysis techniques confirmed their growth behavior. The molecular coverage on copper was further tested and calculated using various instruments, including X-ray Photoelectron Spectroscopy (XPS), Alternating Current Impedance Spectroscopy, and Atomic Force Microscopy (AFM) with TunnelingCurrent module. The results were compared, and the trend in molecular coverage was observed as C18SH > BTZ > GNO > DDT.
Theoretical calculations and simulations were conducted to model the molecular growth
mechanism on copper. These simulations provided theoretical explanations and predictions for active sites and molecular arrangements on the copper surface. Calculated electronic properties, such as bonding energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and band gap, contributed to understanding the high molecular coverage on copper and established the relationship between surface coverage and molecular properties.

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