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采用密度泛函理论(DFT),选取DMol3程序模块,对噻吩在M(111)(M=Pd,Pt,Au)表面上的吸附行为进行了探讨.通过对噻吩在不同底物金属上的吸附能、吸附构型、Mulliken电荷布居、差分电荷密度以及态密度的分析发现,噻吩在Pd(111)面上的吸附能最大,Pt(111)面次之,Au(111)面最小.吸附后,噻吩在Au(111)面上的构型几乎保持不变,最终通过S端倾斜吸附于top位;噻吩在Pd(111)及Pt(111)面上发生了折叠与变形,环中氢原子向上翘起,最终通过环平面平行吸附于hollow位.此外,噻吩环吸附后芳香性遭到了破坏,环中碳原子发生sp3杂化,同时电子逐渐由噻吩向M(111)面发生转移,M(111)面上的部分电子也反馈给了噻吩环中的空轨道,这种协同作用最终导致了噻吩分子稳定吸附于M(111)面.
Adsorption behavior of thiophene on M (111) (M = Pd, Pt, Au) surface was investigated by using density functional theory (DFT) and DMol3 program module. The adsorption of thiophene on different substrate metals The results showed that the adsorption energies of thiophene on the Pd (111) surface were the largest, followed by the Pt (111) surface and the lowest on the Au (111) surface. The adsorption capacity, adsorption configuration, Mulliken charge population, differential charge density and density of states , The configuration of thiophene on the Au (111) surface remained almost unchanged, and finally it was adsorbed on the top position by the S-end. The thiophene was folded and deformed on the Pd (111) and Pt (111) At the same time, the electron is gradually transferred from the thiophene to the M (111) surface by the sp3 hybridization of the carbon atoms in the ring, Some of the electrons on the M (111) plane are also fed back to the empty orbitals in the thiophene rings. This synergy eventually leads to the stable adsorption of the thiophene molecules to the M (111) plane.