Ab initio and topological study of interactions between SiH4-nXn,   (n=0-3, X = F and Cl) and BH3

doi:10.1021/jp0260292

CORC > 北京大学 > 化学与分子工程学院

	Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3
	Hu, SW ; Wang, XY
刊名	journal of physical chemistry a
	2002
关键词	CHEMICAL-VAPOR-DEPOSITION HYDROGENATED AMORPHOUS-SILICON FILMS ENERGIES PRESSURE SURFACES BORANE DICHLOROSILANE CHLOROSILANE SPECTROSCOPY
DOI	10.1021/jp0260292
英文摘要	Theoretically, silane and its derivatives (SiH4-nXn, n = 0-3, X = F and CI) are found to form hydrogen-bridged complex with borane (BH3) at gas phase. High level ab initio calculations at the MP2/aug-cc-pVTZ level show that the interaction energies (D-e) between SiH4-nXn and BH3 are -6.43 similar to -12.06 kcal/mol corrected by zero-point energy and the basis set superposition error, whereas without the corrections, the D-e values are - 14.73 similar to -21.65 kcal/mol. The SiH4-nXn-BH3 Complexes can be regarded as analogues of B2H6 with one monomer BH3 replaced by SiH4-nXn although only one bridged bond Si-H-B is definitely located via topological analyses of the electron density. Upon bonding, boron becomes four coordinated by receiving a hydrogen atom from SiH4-nXn. In contrast to the compact hydrogen-bridged complexes, the electron donor-acceptor conformers with a bridged halogen atom are only loosely bound (D-e < 2 kcal/mol). The results indicate that BH3 is a better hydrogen attractor in these interactions. The predicted SiH4-nXn-BH3 complexation and hydrogen transfer from SiH4-nXn to BH3 may help to understand the initial stage reactions in producing boron doped Silicon films by chemical vapor deposition.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000178548500028&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 4; ARTICLE; 41; 9558-9562; 106
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150385]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hu, SW,Wang, XY. Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3[J]. journal of physical chemistry a,2002.
APA	Hu, SW,&Wang, XY.(2002).Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3.journal of physical chemistry a.
MLA	Hu, SW,et al."Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3".journal of physical chemistry a (2002).