Cho Young Eun, Maeng Jae Yeol, Kim Sehun, Hong Suklyun
Department of Chemistry and School of Molecular Science (BK21), Korea Advanced Institute of Science and Technology, Daejon 305-701, Republic of Korea.
J Am Chem Soc. 2003 Jun 25;125(25):7514-5. doi: 10.1021/ja0344617.
The adsorption of pyridine onto the Ge(100) surface has been studied using both real-time scanning tunneling microscopy (STM) and ab initio pseudopotential density functional calculations. The results show that pyridine molecules adsorb on the electron-deficient down-Ge atoms of the Ge=Ge dimers via Ge-N dative bonding, with the pyridine ring tilted to the surface. The electron-rich up-Ge atoms remaining after adsorption of pyridine induce an asymmetric dimer row, which is mainly reconstructed to the c(4 x 2) structure. At pyridine coverage of 0.25 ML, the adsorbed pyridine molecules form a perfectly ordered monolayer. The entire Ge substrate underlying this organic monolayer rearranges into the c(4 x 2) structure.
利用实时扫描隧道显微镜（STM）和从头算赝势密度泛函计算研究了吡啶在Ge(100)表面的吸附。结果表明，吡啶分子通过Ge-N配位键吸附在Ge=Ge二聚体中缺电子的下侧Ge原子上，吡啶环向表面倾斜。吡啶吸附后剩余的富电子上侧Ge原子诱导形成不对称二聚体行，主要重构为c(4×2)结构。在吡啶覆盖度为0.25 ML时，吸附的吡啶分子形成完美有序的单层。该有机单层下方的整个Ge衬底重排成c(4×2)结构。
