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 Liang Zhu;Bin Li;Lei Dong;Wei Feng;Ai-di Zhao;Bing Wang

作者机构：Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information&Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2021年第34卷第4期

页      面：419-428,I0002页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

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) 

主　　题：Phthalocyanine Metalation reaction Scanning tunneling microscopy 

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 *** 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 *** this reaction process,an intermediate state originating from π-d interaction between the metal-free phthalocyanine molecule and Co atom has been identi ***,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 *** DFT calculations provided theoretical supporting for the above conclusions,and further understanding of the related mechanisms.