Gas phase reactions between SiH4 and B2H6: A theoretical study

doi:10.1021/jp027113k

CORC > 北京大学 > 化学与分子工程学院

	Gas phase reactions between SiH4 and B2H6: A theoretical study
	Hu, SW ; Wang, Y ; Wang, XY
刊名	journal of physical chemistry a
	2003
关键词	CHEMICAL-VAPOR-DEPOSITION HYDROGENATED AMORPHOUS-SILICON BORON INCORPORATION EPITAXIAL FILM THIN-FILMS CL SYSTEM AB-INITIO SURFACE DIBORANE CVD
DOI	10.1021/jp027113k
英文摘要	Gas-phase reactions of silane (SiH4) and diborane (B2H6) are investigated using ab initio calculations at the MP2/6-311++g** level. Initially SiH4 and B2H6 are only weakly attracted to each other. Under thermal activation, the two molecules can overcome an energy barrier of 33.87 kcal/mol to associate into a complex SiH4-BH3-BH3 with a hydrogen-bridged Si-H-B bond. Upon bonding, one of the two hydrogen-bridged bonds B-H-B in B2H6 is broken and the other becomes polarized. Started from the SiH4-BH3-BH3 complex, three comparable fragmentation pathways involving BH3 and H-2 elimination produce several silaboranes with various silicon-boron-hydrogen ratios. A much higher barrier exists between the initial loosely bonded SiH4-B2H6 system and a direct H-2 elimination product SiH3-B2H5 with C-s symmetry. The bonding nature in, the species are further elucidated through topological analysis of electron density using the AIM theory. These intermediate silaboranes are possible precursors for chemical vapor deposition in fabricating boron doped silicon films. Their composition and polarity may determine their tendency of surface adsorption and the properties of the relevant solid. The proposed mechanisms can help to understand and control the initial gas-phase reactions in practice. Calculated IR spectra, dipole moment, and rotational constants of the species are provided to facilitate experimental investigations.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000181398800022&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 11; ARTICLE; 10; 1635-1640; 107
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151637]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hu, SW,Wang, Y,Wang, XY. Gas phase reactions between SiH4 and B2H6: A theoretical study[J]. journal of physical chemistry a,2003.
APA	Hu, SW,Wang, Y,&Wang, XY.(2003).Gas phase reactions between SiH4 and B2H6: A theoretical study.journal of physical chemistry a.
MLA	Hu, SW,et al."Gas phase reactions between SiH4 and B2H6: A theoretical study".journal of physical chemistry a (2003).