【摘 要】
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A detailed knowledge of the adsorption behavior of corrosion inhibitors on copper surface is crucial for the understanding corrosion inhibition mechanism for the copper inhibitor [1-3].In this study,t
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A detailed knowledge of the adsorption behavior of corrosion inhibitors on copper surface is crucial for the understanding corrosion inhibition mechanism for the copper inhibitor [1-3].In this study,the adsorption behavior of uracil on Cu(111)has been systematically investigated at the PW91/DNP level of theory.The adsorption modes,population analyses,and density of states of uracil before and after adsorption have been investigated.As displayed in Figure 1,the most favorable mode is vertical adsorption(V)followed by the tilt(T)and parallel(P)modes.Compared with uracil,the electronic structures of Cu(111)have been slightly influenced regardless of the adsorption modes adopted.The adsorption energy between uracil and Cu(111)is weaker than those of the adsorption between uracil and Cu(110)and Cu(100).Moreover,no correlations have been observed for the adsorption energy and the order of magnitudes of the electron transfer between uracil and Cu(111).
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