rewrite:Note that the calculated Ead values with DFT-D2 method are much larger than those with GGA-PBE method, suggesting that vdW interaction plays an important role in the adsorption of amino acids on MoS2 monolayer. No chemical bonds formed between amino acids and MoS2 monolayer. The adsorption heights of amino acids on MoS2 are in the range of 2.5–2.9 ̊ A (Fig. S21 in Supporting Information). It is clear that the adsorption strength changes significantly with the different amino acids.
时间: 2023-03-10 18:37:26 浏览: 163
從DFT-D2方法計算的Ead值比GGA-PBE方法大得多,這表明vdW相互作用在氨基酸對MoS2單層的吸附上扮演了重要的角色。氨基酸與MoS2單層之間沒有形成化學鍵。氨基酸對MoS2的吸附高度範圍在2.5-2.9 ̊ A之間(支持信息中的圖S21)。很明顯,不同的氨基酸會導致吸附強度的大幅度變化。
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