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本工作利用基于密度泛函理论的第一性计算方法研究了乙硫醇分子在金的(111)、(100)、(110)表面吸附的最稳定构型和吸附能。我们首先通过优化不同的初始构型得到脱氢乙硫醇分子在不同金表面的最可几吸附位点,以及脱氢乙硫醇分子与不同金表面结合放出的能量。同时,我们还计算了气相的乙硫醇分子在真空中脱氢所需吸收的能量。放出和吸收的能量的差值分别为1.083、0.756、0.551电子伏,可以近似认为等于乙硫醇分子脱氢吸附在金的(111)、(100)、(110)表面所需的反应能。结果表明,(111)面作为最致密、最不活跃的面,最不易被乙硫醇分子吸附;而(110)面作为最不致密、最活跃的面,最容易被乙硫醇分子吸附;(100)面介于二者之间。
In this work, the most stable structure and adsorption energy of ethanethiol molecules adsorbed on gold (111), (100), (110) surfaces were investigated by first-order calculation based on density functional theory. We first obtain the most adsorbable sites of dehydrogenethanethiol molecules on different gold surfaces by optimizing different initial configurations and the energy released by the binding of dehydroethanethiol molecules to different gold surfaces. In the meantime, we also calculated the energy required for the dehydrogenation of ethanethiol molecules in the vapor phase in vacuum. The difference between the energy released and absorbed is 1.083,0.756 and 0.551 electron volts, respectively, which can be approximately equal to the reaction energy required for the dehydrogenation of ethanethiol molecules onto the (111), (100) and (110) surfaces of gold. The results showed that the (111) surface was the most dense and the least active surface, and the easiest to be adsorbed by ethanethiol. The (110) surface was the least dense and the most active surface and was the most easily adsorbed by ethanethiol. (100) plane between the two.