Academic Journal
Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3
| Title: | Ab initio and topological study of interactions between SiH4-nXn, (n=0-3, X = F and Cl) and BH3 |
|---|---|
| Authors: | Hu, SW, Wang, XY |
| Contributors: | Hu, SW (reprint author), Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China. |
| Source: | SCI ; EI |
| Publisher Information: | journal of physical chemistry a |
| Publication Year: | 2002 |
| Collection: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| Subject Terms: | CHEMICAL-VAPOR-DEPOSITION, HYDROGENATED AMORPHOUS-SILICON, FILMS, ENERGIES, PRESSURE, SURFACES, BORANE, DICHLOROSILANE, CHLOROSILANE, SPECTROSCOPY |
| Description: | 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 |
| Document Type: | journal/newspaper |
| Language: | English |
| Relation: | 761289; https://hdl.handle.net/20.500.11897/150385; WOS:000178548500028 |
| DOI: | 10.1021/jp0260292 |
| Availability: | https://hdl.handle.net/20.500.11897/150385 https://doi.org/10.1021/jp0260292 |
| Accession Number: | edsbas.CEA99EF6 |
| Database: | BASE |
| DOI: | 10.1021/jp0260292 |
|---|