【摘要】 用紫外光电子能谱(UPS)研究了酞菁铜分子在Ag(110)单晶表面上的吸附,随着酞菁铜分子覆盖度增加,衬底Ag的3d电子信号逐渐减弱,在此能带区域出现两个新的谱峰,这两个与吸附有机分子轨道有关的谱峰的束缚能分别为4.45和6.36eV.随着覆盖度的增加,在结合能为1.51和9.20eV处又出现了两个谱峰,它们同样来自吸附有机分子的轨道.随着覆盖度的继续增加,上述四个谱峰的强度逐渐增加,其能量位置均发生了明显的偏移.根据角分辨光电子能谱的实验结果,酞菁铜分子的分子平面基本与衬底表面平行.密度泛函理论计算证实了分子的平行吸附,酞菁铜分子吸附的最佳位置应该在"中心空位"上.更多还原

【Abstract】 The electronic structure of copper phthalocyanine (CuPc) adsorbed on Ag (110) surface has been investigated by using the ultra-violet photoemission spectra (UPS). The signals from the 3d band of the substrate Ag atoms faded, while two new peaks grew at 4.45 and 6.36eV below the Fermi level with increasing coverage of CuPc molecules. With further increasing the CuPc coverage, other two peaks can be detected at 1.51 and 9.20 eV below the Fermi level. All four peaks originate from CuPc molecules. With increasing CuPc coverage, the four peaks increase in intensity and shift in binding energy. The results of angular resolved UPS suggest a "flat-lying" mode for CuPc molecules adsorbed on Ag (110) surface. And this has been supported by the theoretical calculation based on the density functional theory (DFT). The theoretical study shows that the CuPc molecule prefers to lie on the hollow position of Ag substrate.更多还原