Abstract By employing the density functional theory, the co-adsorption of surface reaction precursors NH3 and MMAl on ideal AlN(0 0 0 1)-Al surfaces was investigated during the growth of AlN MOVPE. The adsorption mechanism of the particles on the surface was determined by analyzing the adsorption energy, molecular interaction energy, population of chemical bonds, and partial density of states. The study found that when comparing the co-adsorption reactions of NH3 and MMAl at different adsorption positions with an individual adsorption of particles on the surface: ① the co-adsorption and single adsorption of NH3 and MMA on the surface concluded similarly, that is, the stable adsorption of NH3 was at the Top site; while the stable adsorption of MMAl was at the T4 and H3 sites, but the co-adsorption structure was more stable. ② A chemical reaction took place between NH3, MMAl and the surface atoms with the reaction equation: 3Al(s) + NH3(ads) + AlCH3(ads) → Al(s)–NH2(ads)-Al(ads)-2Al(s) + CH4. Here, Al in MMAl was adsorbed on the Br site, and the N in NH3 was adsorbed on the Top site.

中文翻译：

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NH3和MMAl在理想AlN(0001)-Al表面共吸附的量子化学研究

摘要 利用密度泛函理论，研究了AlN MOVPE生长过程中表面反应前驱体NH3和MMAl在理想AlN(0 0 0 1)-Al表面上的共吸附。通过分析吸附能、分子相互作用能、化学键数和部分态密度，确定了颗粒在表面的吸附机理。研究发现，将NH3和MMAl在不同吸附位置的共吸附反应与单个颗粒在表面的吸附进行比较：①NH3和MMA在表面的共吸附和单吸附得出的结论相似，即， NH3的稳定吸附在Top位点；而MMAl的稳定吸附在T4和H3位点，但共吸附结构更稳定。② NH3、MMAl与表面原子发生化学反应，反应方程式为：3Al(s)+NH3(ads)+AlCH3(ads)→Al(s)-NH2(ads)-Al(ads)-2Al (s) + CH4。这里，MMAl中的Al吸附在Br位，NH3中的N吸附在Top位。