- 作者: Gladden, F. Bacalzo ; Musaev, D. G. ; Lin, M. C.
- 作者服務機構: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University
- 中文摘要: 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*l using the Si/sub 9/H/sub 12/ 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. LM 1 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.
- 英文摘要: --
- 中文關鍵字: Hydrocyanic Acid; Adsorption; Isomerization; Decomposition Si(100)-2X1 Surface; Quantum Calculation; Activation Energy
- 英文關鍵字: 氫氰酸;吸附作用;同分異構化;分解;量子計算;活化能