Adsorption structure of macrocyclic energetic molecule DOATF on Au(111)

被引：0

作者：

Chang, Xiao ^{[1
,2
]}

Huang, Li ^{[1
,2
]}

Gao, Yixuan ^{[1
,2
]}

Yu, Changjiang ^{[3
]}

Cao, Yun ^{[1
,2
]}

Lv, Long ^{[3
]}

Lin, Xiao ^{[1
,2
]}

Du, Shixuan ^{[1
,2
]}

Gao, Hong-Jun ^{[1
,2
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

[2] Univ Chinese Acad Sci, Chinese Acad Sci, Beijing 100190, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China

来源：

CHINESE PHYSICS B | 2023年 / 32卷 / 09期

基金：

中国国家自然科学基金;

关键词：

STM; nc-AFM; DFT calculations; furazan macrocylic compound; energetic material; 68.37.Ps; 71.15.Mb; 07.79.Cz; ROUTE;

D O I：

10.1088/1674-1056/acda84

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

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.

引用

页数：4

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