文献类型：期刊文献

英文题名：The Defluorination of SiF4 on Si (111) 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：韦德举;Wei, Deju

通信作者：Tang, AJ[1];Tang, AJ[2];Tang, AJ[3]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China;[2]Guizhou Prov Key Lab Energy Chem, Guiyang 550003, Peoples R China;[3]Guizhou Univ, Sch Chem & Chem Engn, Guiyang 550003, Peoples R China;[4]Prov Key Lab Great High Performance Computat Chem, Guiyang 550003, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China;corresponding author), Guizhou Prov Key Lab Energy Chem, Guiyang 550003, Peoples R China;corresponding author), Guizhou Univ, Sch Chem & Chem Engn, Guiyang 550003, Peoples R China.|贵州理工学院化学工程学院;贵州理工学院;

年份：0

外文期刊名：SILICON

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000748674900005)】；

基金：The authors thank Guizhou Provincial Key Lab of Great High-Performance Computational Chemistry for the helpful of providing computing and software resources. The authors gratefully acknowledge the financial support of this study by the National Natural Science Foundation of China (Grant No. 21766005), the Guizhou Province Energy Chemical Conversion New Material Technology Innovation Team (No. Qian Ke He Ping Tai Ren Cai [2019] 5609), the Science and Technology Planning Project of Guizhou Province (Qiankehezhicheng [2021] Yiban 493) and the Guizhou Education Department Youth Science and Technology Talents Growth Project (Grant No. Qianjiaohe KY [2021]254).

语种：英文

外文关键词：SiF4; Defluorination; Density functional theory; Si (111) surface; Infrared mass spectrometry characterization

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 similar to 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.