Academic Journal
Gas-phase reactions between silane and ammonia: A theoretical study
| Τίτλος: | Gas-phase reactions between silane and ammonia: A theoretical study |
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| Συγγραφείς: | Hu, SW, Wang, Y, Wang, XY, Chu, TW, Liu, XQ |
| Συνεισφορές: | Hu, SW (reprint author), Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China. |
| Πηγή: | SCI ; EI |
| Στοιχεία εκδότη: | journal of physical chemistry a |
| Έτος έκδοσης: | 2003 |
| Συλλογή: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| Θεματικοί όροι: | CHEMICAL-VAPOR-DEPOSITION, TEMPERATURE SILICON-NITRIDE, LOW-PRESSURE CVD, MATRIX-ISOLATION, N-H, SILYLENE INSERTION, MECHANISM, RADICALS, HYDROGEN, FILMS |
| Περιγραφή: | Gas-phase reactions between silane (SiH4) and ammonia (NH3) were investigated using ab initio calculations at the CCSD(T)/6-311++g**//MP2/6-31+G* level. Within the energy range of 180 kcal/mol, we located 34 equilibrium and 23 transition states on the potential energy surfaces of the Si-N-H systems. The initially weakly bonded molecular complex H3N-SiH4 eliminates the first hydrogen molecule (H-2) to form the Si-N bond three ways. The first route is through a dihydrogen-bonded transition state, over a barrier of 49.31 kcal/mol, leading directly to the most stable product silylamine (H2N-SiH3). The second route is through SiH4 dissociating into SiH2 and H-2, over a barrier of 57.47 kcal/mol, leading to the dative-bonded silylammonia complex H3N-SiH2. The third route is through a stepwise atomic dissociation and radical formation process, over a barrier of 131.21 kcal/mol, also leading to H3N-SiH2. With more energy, both H2N-SiH3 and H3NSiH2 are liable to further H2 or H elimination, leading to smaller species including molecules H2N-SiH, HN-SiH2, H3N-Si, HNSi, and HSiN and radicals H2N-SiH2, H3N-SiH, H2N-Si, and NSi. Dihydrogenbonded structures are also responsible for lowering barriers in these processes. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000186156000017&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; 14 ; ARTICLE ; 43 ; 9189-9196 ; 107 |
| Τύπος εγγράφου: | journal/newspaper |
| Γλώσσα: | English |
| Relation: | 1007743; https://hdl.handle.net/20.500.11897/151620; WOS:000186156000017 |
| DOI: | 10.1021/jp035684m |
| Διαθεσιμότητα: | https://hdl.handle.net/20.500.11897/151620 https://doi.org/10.1021/jp035684m |
| Αριθμός Καταχώρησης: | edsbas.FA5B277D |
| Βάση Δεδομένων: | BASE |
| DOI: | 10.1021/jp035684m |
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