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

作　　者：常霄 黄立 高艺璇 于长江 曹云 吕龙 林晓 杜世萱 高鸿钧 Xiao Chang;Li Huang;Yixuan Gao;Changjiang Yu;Yun Cao;Long Lv;Xiao Lin;Shixuan Du;Hong-Jun Gao(Institute of Physics&University of Chinese Academy of Sciences,Chinese Academy of Sciences,Beijing 100190,China;Shanghai Institute of Organic Chemistry,Chinese Academy of Sciences,Shanghai 200032,China)

机构地区：[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

出　　处：《Chinese Physics B》2023年第9期396-399,共4页中国物理B（英文版）

基　　金：the National Key Research and Development Projects of China(Grant No.2019YFA0308500);the National Natural Science Foundation of China(Grant No.61888102);the Funds from the Chinese Academy of Sciences(Grant Nos.XDB30000000 and YSBR-003)。

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 noncontact 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 

分 类 号：TQ560.1[化学工程—炸药化工]