文献类型：期刊文献

英文题名：The Defluorination of SiF4 on Si (1 1 1) Surfaces: a Density Functional Theory Study

作者：Wei, Deju Huan, Qishan Tang, Shiyun Guo, Junjiang Chen, Lijun Tian, Hexin Zhao, Yuhan Tang, Anjiang

第一作者：Wei, Deju;韦德举

机构：[1] School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, 550003, China; [2] Guizhou Provincial Key Laboratory of Energy Chemistry, Guiyang, 550003, China; [3] School of Chemistry and Chemical Engineering, Guizhou University, Guiyang, 550003, China; [4] Provincial Key Lab of Great High-Performance Computational Chemistry, Guiyang, 550003, China

第一机构：贵州理工学院化学工程学院

通信机构：School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, 550003, China|贵州理工学院化学工程学院;贵州理工学院;

年份：2022

卷号：14

期号：15

起止页码：9393-9405

外文期刊名：Silicon

收录：EI(收录号：20220511561534);Scopus(收录号：2-s2.0-85123610046)

语种：英文

外文关键词：Mass spectrometry - Silicon - Silicon compounds

摘要：In this paper, the defluorination of SiF4 on Si (1 1 1) surface are studied by adopting density functional theory calculation. SiF4 defluorination on Si (1 1 1) surface will undergo a four-step reaction: (1) SiF4 ? SiF3?+ F, (2) SiF3 ? SiF2?+ F, (3) SiF2 ? SiF + F, and (4) SiF ? Si + F. The results show that SiF3 and F tend to adsorb at the T site, SiF tend to adsorb at the FCC site, while Si and SiF2 tend to adsorb at the HCP site. Then, the stable co-adsorbed configurations of SiFn (n = 0 ~ 3) and F are obtained. Further, the kinetic results of SiF4 defluorination show that on Si (1 1 1) surface, SiF3 is the most abundant specie, which is consistent with the experimental results. ? 2021, The Author(s), under exclusive licence to Springer Nature B.V.