Controlling Metalation Reaction of Phthalocyanine with Cobalt at Single-Molecule Level on Au(111)Surfac  

作　　者：Liang Zhu Bin Li Lei Dong Wei Feng Ai-di Zhao Bing Wang 

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information&Quantum Physics,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Journal of Chemical Physics》2021年第4期419-428,I0002,共11页化学物理学报（英文）

基　　金：This work is supported by the Ministry of Sci-ence and Technology of China(No.2016YFA0200603,No.2017YFA0204904);the Strategic Priority Re-search Program of Chinese Academy of Sciences(XDB36000000);the National Natural Science Foun-dation of China(No.21972129);Anhui Initiative in Quantum Information Technologies(AHY090000).

摘　　要：Metalation reac-tion of metal-free phthalocyanine molecule with Co atom adsorbed on Au(111)surface has been studied in situ at single atom/molecule scale by low-temperature scanning tunneling microscopy(STM)experiment combined with simulations based on density function theory calculations.Through manipulations using STM tip,we showed a controlled manner to have a single metal-free phthalocyanine molecule react with a Co atom to form Co phthalocyanine molecule.In this reaction process,an intermediate state originating from π-d interaction between the metal-free phthalocyanine molecule and Co atom has been identi ed.Moreover,we also revealed that the redox reaction represented as bond breaking and bond forming relative to the Co and pyrrolic N atoms,not pyrrolic H atoms,is a key process for dehydrogenation and metalation reaction.Our DFT calculations provided theoretical supporting for the above conclusions,and further understanding of the related mechanisms.

关 键 词：PHTHALOCYANINE Metalation reaction Scanning tunneling microscopy 

分 类 号：O621.25[理学—有机化学]