Au(111)表面单个钴酞菁分子的去氢过程

Dehydrogenation of single cobalt phthalocyanine molecules adsorbed on Au(111) surface

利用低温超高真空扫描隧道显微镜对单个钴酞菁分子实现了选键化学反应.通过对吸附于Au(111)表面的单个钴酞菁分子外围H原子的“剪裁”,并用实验图像和谱学方法,结合第一性原理理论计算研究了逐步去除钴酞菁分子8个外围H原子的过程.理论计算结果再现了实验中所观测到的分子空间构型的变化,并阐明了吸附体系中局域自旋的恢复和变化过程.

We successfully cut away the H atoms from the periphery of a single cobalt phthalocyanine molecule adsorbed on Au （111） surface using a low temperature ultra-high vacuum scanning tunneling microscope （STM）. The full dehydrogenation of all 8 outer H atoms in a CoPc molecule is monitored by using the topo- graphic STM images and tunneling spectra. First-principles calculations reproduce the experimental observations and demonstrate the recovery of the magnetism of Co ion in the molecule.