期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 8, 期 6, 页码 1241-1247出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00007
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资金
- Hong Kong RGC [16303514, 16304215]
- Innovation and Technology Commission [ITCCNERCI4SC01]
- National Natural Science Foundation of China [21172069, 21372072, 21190033]
- Science Fund for Creative Research Groups [21421004]
The porphyrin macrocyclic core features dynamic conformational transformations in free space because of its structural flexibility. Once attached to a substrate, the molecule substrate interaction often restricts this flexibility and stabilizes the porphyrin in a specific conformation. Here using molecular dynamic and density-functional theory simulations and scanning tunneling microscopy and spectroscopy, we investigated the conformation relaxation and stabilization processes of two porphyrin derivatives (5,15-dibromopheny1-10,20-diphenylporphyrin, Br2TPP, and 5,15-diphenylporphyrin, DPP) adsorbed on Au(111) and Pb(111) surfaces. We found that Br2TPP adopts either dome or saddle conformations on Au(111) but only the saddle conformation on Pb(111), whereas DPP deforms to a ruffled conformation on Au(111). We also resolved the structural transformation pathway of Br2TPP from the free-space conformations to the surface-anchored conformations. These findings provide unprecedented insights revealing the conformation adaptation process. We anticipate that our results may be useful for controlling molecules. the conformation of surface-anchored porphyrin molecules.
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