METHODS: Theoretical studies were conducted using density functional theory (DFT) with the B3LYP functional and the 6-31G (d,p) basis set. These calculations enabled the evaluation of various parameters including frontier orbital energies (EHOMO, ELUMO), energy gap (∆E), electronegativity (χ), absolute hardness (η), softness (σ), fraction of transferred electrons (∆N), as well as local properties such as natural atomic populations and Fukui indices. Additionally, molecular dynamics simulations were performed to study the adsorption behavior of the inhibitors on the surface of Fe (110). The simulations were conducted using Materials Studio version 8.0 software package using COMPASS force field to understand the impact of different functional groups on the inhibitors before and after adsorption on the iron surface.
方法:使用密度泛函理论(DFT)与B3LYP官能团和6-31G(d,P)基础设置。这些计算使得能够评估各种参数,包括前沿轨道能量(EHOMO,ELUMO),能隙(ΔE),电负性(χ),绝对硬度(η),柔软度(σ),转移电子的分数(ΔN),以及天然原子种群和福井指数等当地属性。此外,分子动力学模拟研究了抑制剂在Fe(110)表面的吸附行为。使用MaterialsStudio8.0版软件包使用COMPASS力场进行模拟,以了解不同官能团在铁表面吸附前后对抑制剂的影响。