Adsorption behaviors of 2-bromothiophene on the Rh（111） surface were discussed with DFT. The results revealed that adsorption at the parallel hol site and bridge site was the most stable. After adsorption, bond leng...Adsorption behaviors of 2-bromothiophene on the Rh（111） surface were discussed with DFT. The results revealed that adsorption at the parallel hol site and bridge site was the most stable. After adsorption, bond length of 2-bromothiophene changed significantly. Molecular plane was distorted, and C-H （Br, S） in the molecule was oblique and upswept against the metal surface. Vertical adsorption site was less stable than the plane adsorption site, but there was no distortion for the thiophene ring after adsorption. Aromaticity of 2-bromothiophene was destroyed at the hol and bridge adsorption sites, and the carbon atom in the thiophene ring presented quasi-sp3 hybfidizaton. After adsorption at the parallel hol, 2-bromothiophene obtained 0.86 electrons in total, and Rh（111） surface lost 2.08 electrons in all.展开更多
基金Supported by the National Natural Science Foundation of China(No.20273013)the Natural Science Foundation of Fujian Province(No.2002F010)the State Key Laboratory of Structural Chemistry(20090060)
文摘Adsorption behaviors of 2-bromothiophene on the Rh（111） surface were discussed with DFT. The results revealed that adsorption at the parallel hol site and bridge site was the most stable. After adsorption, bond length of 2-bromothiophene changed significantly. Molecular plane was distorted, and C-H （Br, S） in the molecule was oblique and upswept against the metal surface. Vertical adsorption site was less stable than the plane adsorption site, but there was no distortion for the thiophene ring after adsorption. Aromaticity of 2-bromothiophene was destroyed at the hol and bridge adsorption sites, and the carbon atom in the thiophene ring presented quasi-sp3 hybfidizaton. After adsorption at the parallel hol, 2-bromothiophene obtained 0.86 electrons in total, and Rh（111） surface lost 2.08 electrons in all.
