Prediction of Elementary Reaction Mechanism for the CVD Process in Si2Cl6-H2 System using Semi-Empirical Molecular Orbital Method

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作者：

Saito, Nagahiro ^{[1
]}

Fuwa, Akio ^{[1
]}

机构：

[1] Dept. of Mat. Sci. and Engineering, School of Science and Engineering, Waseda University, Tokyo 169-0027, Japan

来源：

Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals | / 63卷 / 03期

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摘要：

From our previous experimental study of the Si chemical vapor deposition in Si2Cl6-H2 system, the following elementary reaction mechanism was proposed: decomposition of Si2Cl6 to produce SiCl2, which becomes the adsorbent; Si2Cl6(g) -> 2SiCl3(g) -> SiCl4(g) + SiCl2(g) (-> SiCl2(a)), and hydrogen reduction reaction of the absorbed SiCl2 to produce Si(s). The preliminary quantum chemistry study for this reaction mechanism has shown that the reaction is so infeasible that the above-mentioned elementary reaction mechanism is unreasonable. The most feasible and appropriate reaction mechanism has been shown as follows: (Step 1) Si2Cl6(g) -> SiCl4,(g) + SiCl2(g) (Step 2) SiCl2(g) +a -> SiCl2(a) (Step 3) SiCl2(a) + H2(g) -> SiCl(a) + 2HCl(g) (Step 3-1) SiCl2(a) + H2(g) -> Si-2HCl(a) (Step 3-2) Si-2HCl(a) -> Si(a) + 2HCl(g) where, a is the active site on silicon surface. On the assumption that step 3 is the rate-determining step, this elementary reaction mechanism can explain the experimental observation in the rate expression on the concentration dependence with respect to Si2Cl6 and H2.

引用

页码：319 / 325

共 38 条

[31] STUDIES OF FRAGMENT-ION DISTRIBUTION AND REACTION WITH A CHARGE SPECTROMETER .6. NEW INTERPRETATION OF FRAGMENTATION MECHANISM IN CH3X BASED ON MOLECULAR-ORBITAL METHOD .2.
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[36] REACTION OF DI-SUBSTITUTED MANGANESE CARBONYL ANION, [MN(CO)3L2]-(L=P(OPH)3 AND PPH3), WITH R3MX (M=C, SI, GE, AND SN - R = CH3, C2H5, C6H5, AND CL - X = CL OR BR) AND NMR-STUDY OF MOLECULAR-DYNAMICS IN A NEW TYPE OF CONFORMERS FOR R3SN-MN(CO)3[P(OPH)3]2
ONAKA, S
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YAMATERA, H
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1978, 157 (02) : 187 - 198
[37] Diyne and phosphorus-carbon bond reactivity in the reaction between [Co2(CO)6]2(PhC4Ph) and 2,3-bis(diphenylphosphino) maleic anhydride (bma). Syntheses, molecular orbital properties, and x-ray diffraction structures of Co2(CO)4]μ-η2:η2:η1:η1 -(Z)-Ph2P(Ph)-C=C(PhC2)C=C(Ph2P)C(O)OC(O)], Co2(CO)2(bma)2·CH2Cl2, and Co2(CO)2 (bma)[μ-C=C(Ph2P)C(O)OC(O)](μ2-Ph2 P)·C6H14
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[38] Diyne and phosphorus-carbon bond reactivity in the reaction between [Co-2(CO)(6)](2)(PhC(4)Ph) and 2,3-bis(diphenylphosphino)maleic anhydride (bma). Syntheses, molecular orbital properties, and x-ray diffraction structures of Co-2(CO)(4)[mu-eta(2):eta(2):eta(1):eta(1)-(Z)-Ph(2)P(Ph)C=C(PhC(2))-C=C(Ph(2)P)C(O)OC(O)], Co-2(CO)(2)(bma)(2)center dot CH2Cl2, and Co-2(CO)(2)(bma)[mu-C=C(Ph(2)P)C(O)OC(O)](mu(2)-Ph(2)P)center dot C6H14
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