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題 名 | A Model Calculation for the Isomerization and Decomposition of Chemisorbed HCN on the Si(100)-2×1 Surface |
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作 者 | Bacalzo-gladden,F.; Musaev,D. G.; Lin,M. C.; | 書刊名 | Journal of the Chinese Chemical Society |
卷 期 | 46:3 1999.06[民88.06] |
頁 次 | 頁395-402 |
分類號 | 340 |
關鍵詞 | HCN; HNC; Adsorption; Isomerization; Decomposition Si(100)-2×1 surface; Quantum calculation; |
語 文 | 英文(English) |
英文摘要 | Ab initio molecular orbital and hybrid density functional theory calculations have been performed to study the adsorption, isomerization, and decomposition of HCN on Si(100)-2*1 using the Si□H□ cluster model of the surface. The results of our calculations indicate that the HCN can adsorb molecularly without a barrier onto the surface with both end-on (LM1) and side-on (LM2) positions. LM1 can isomerize to LM2 with a small barrier of 8 kcal/mol. The isomerization of LM2 by H-migration from C to the N atom, requires 76 kcal/mol activation energy (c.f. 47.5 kcal/mol in the gas phase) because of surface stabilization. Both HCN(a) and HNC(a) end-on adsorbates were found to dissociate readily, as concluded in our earlier experiment, to produce H and CN adspecies. The computed vibrational frequencies of HCN, CN, and also HCNH adspecies agree reasonably well with those observed experimentally. HCNH was found to be stable, with either the C or the N attaching to the surface. |
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