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Theoretical Investigation of the Ammonia Adsorption Process on Si(100)-2x1 Surface |
| ZHOU Ruhong;CAO Peilin |
| Physics Department of Zhejiang University, Hangzhou 310027 |
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| Cite this article: |
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ZHOU Ruhong, CAO Peilin 1991 Chin. Phys. Lett. 8 94-97 |
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Abstract The nature of the NH3 adsorption process on Si(100)-2x1 surface has been studied by DV-Xα (discrete variational Xα method) and ASED-MO (atom superposition and electron delocalization molecular orbital theory) methods. The calculated results show that NH3 is dissociatively adsorbed on the surface dangling bonds as NH2(a) and H(a) un'th no activation barrier. But the further decomposion of NH2(a) to NH(a) and N(a) has been found to have activation barriers of 0.87 and 1.65eV respectively. The bond geometries and electronic structures of these NH3-derived adsorbed species are described in detail.
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| Keywords:
68.35.Bs
73.20.Hb
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Published: 01 February 1991
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| PACS: |
68.35.Bs
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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