采用密度泛函理论探讨了2-氯噻吩分子在ah(111)表面上吸附行为.结果表明,平行的hol位及bridge位上的吸附最稳定.吸附后,2-氯噻吩键长发生明显变化,分子平面被扭曲,分子中C-H(Cl,S)相对于金属表面倾斜上翘.垂直吸附模式不如平行吸附模式稳定,但吸附后噻吩环未发生变形.hol及bridge吸附模式下2-氯噻吩的芳香性已遭破坏,噻吩环上的碳原子呈现准sp~3杂化.在平行的hol位吸附后,2-氯噻吩环累计得到0.77个电子,而Rh(111)表面累计失去1.19个电子.
2-Chlorothiophene adsorbed on Rh(111) surface was investigated by the density functional theory. The results showed that 2-chlorothiopbene was adsorbed preferably at the hol and bridge sites with the adsorbate molecular plane parallel to the Rh(111) surface. After adsorption, the molecular plane of the adsothate was distorted along with the corresponding changes of bond lengths. The C-H(Cl, S) bonds tilted away from the surface. The upright adsorption was less stable than the parallel adsorption; however, the 2-thiophene ring re-mained flat. After the 2-chlorothiophene molecule was adsorbed on the surface at the hol and bridge sites, its aromaticity was damaged and the C atoms were a characteristic of sp3 hybrid. The 2-chlorothiophene molecule altogether obtained 0.77 electrons after the adsorption, while the metal surface altogether lost 1.19 electrons.
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