中国物理B ›› 2023, Vol. 32 ›› Issue (9): 96802-096802.doi: 10.1088/1674-1056/acda84

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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. 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
  • 收稿日期:2023-03-01 修回日期:2023-05-26 接受日期:2023-06-01 发布日期:2023-08-23
  • 通讯作者: Li Huang E-mail:lhuang@iphy.ac.cn
  • 基金资助:
    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).

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. 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
  • Received:2023-03-01 Revised:2023-05-26 Accepted:2023-06-01 Published:2023-08-23
  • Contact: Li Huang E-mail:lhuang@iphy.ac.cn
  • Supported by:
    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).

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摘要： 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.

关键词: STM, nc-AFM, DFT calculations, furazan macrocylic compound, energetic material

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.

Key words: STM, nc-AFM, DFT calculations, furazan macrocylic compound, energetic material

中图分类号:  (Atomic force microscopy (AFM))

  • 68.37.Ps
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 07.79.Cz (Scanning tunneling microscopes)