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Adsorption structure of macrocyclic energetic molecule DOATF on Au(111) |
| Xiao Chang(常霄)1, Li Huang(黄立)1,†, Yixuan Gao(高艺璇)1, Changjiang Yu(于长江)2, Yun Cao(曹云)1, Long Lv(吕龙)2, Xiao Lin(林晓)1, Shixuan Du(杜世萱)1, and Hong-Jun Gao(高鸿钧)1 |
1 Institute of Physics & University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2 Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China |
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Abstract Furazan macrocyclic compound 3,4:7,8:11,12:15,16-tetrafurazan-1,9-dioxazo-5,13- diazocyclohexadecane (DOATF) is an ideal energetic material with high heat of formation. Here, using scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM), we investigated the adsorption structure of DOATF molecules on Au(111) surface, which shows the four furanzan rings in the STM images and a bright protrusion off the center of the molecule in the nc-AFM images. Combined with density functional theory (DFT) calculations, we confirmed that the bright feature in the nc-AFM images is an N-O coordinate bond pointing upwards in one of the two azoxy groups; while the other N-O bond pointing towards the Au(111) surface. Our work contributes for a deeper understanding of the adsorption structure of macrocyclic compounds, which would promote the designing of DOATF-metal frameworks.
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Received: 01 March 2023
Revised: 26 May 2023
Accepted manuscript online: 01 June 2023
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PACS:
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68.37.Ps
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(Atomic force microscopy (AFM))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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07.79.Cz
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(Scanning tunneling microscopes)
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| Fund: Project supported by the National Key Research and Development Projects of China (Grant No. 2019YFA0308500), the National Natural Science Foundation of China (Grant No. 61888102), and the Funds from the Chinese Academy of Sciences (Grant Nos. XDB30000000 and YSBR-003). |
Corresponding Authors:
Li Huang
E-mail: lhuang@iphy.ac.cn
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Cite this article:
Xiao Chang(常霄), Li Huang(黄立), Yixuan Gao(高艺璇), Changjiang Yu(于长江), Yun Cao(曹云), Long Lv(吕龙), Xiao Lin(林晓), Shixuan Du(杜世萱), and Hong-Jun Gao(高鸿钧) Adsorption structure of macrocyclic energetic molecule DOATF on Au(111) 2023 Chin. Phys. B 32 096802
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