噻吩在M(111)(M=Pd, Pt, Au)表面的吸附

doi:10.3866/PKU.WHXB201408283

Abstract

Abstract:

The adsorption of thiophene on Pd(111), Pt(111), and Au(111) surfaces was investigated by periodic density functional theory (DFT) calculations at the GGA/PW91 level. The results showed that the adsorption energies of thiophene on the different surfaces following the order Pd(111)>Pt(111)>Au(111). The adsorption structure on the Au(111) surface showed almost no change, and the most stable adsorption structure was tilted adsorption on the top site through the S atom of thiophene. For the Pd(111) and Pt(111) surfaces, the most stable adsorption structure was parallel adsorption to the hollow site through the ring plane of thiophene. After adsorption, the H atom of thiophene moved upward and the structure of thiophene was distorted and folded. The aromaticity of thiophene was disrupted and the C atoms were characteristic of sp³ hybridization. Furthermore, the electrons of the M(111) surfaces and thiophene were redistributed after adsorption. The electron transfer from thiophene to the M(111) surfaces was in the order Pd(111)>Pt(111)>Au(111). The electrons of the M(111) surfaces were also back-denoted to the empty orbitals of the thiophene molecule. These processes eventually lead to the adsorption of thiophene on the M(111) surfaces.

Key words: Pd(111) surface, Pt(111) surface, Au(111) surface, Thiophene, Adsorption

SHI Wei, ZHANG Lian-Yang, XIA Sheng-Jie, NI Zhe-Ming. Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces[J]. Acta Phys. -Chim. Sin. 2014, 30(12), 2249-2255. doi: 10.3866/PKU.WHXB201408283

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Adsorption of Thiophene on M(111) (M=Pd, Pt, Au) Surfaces

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