1ST-PRINCIPLES-DERIVED DYNAMICS OF A SURFACE-REACTION - FLUORINE ETCHING OF SI(100)
We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer...
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| Veröffentlicht in: | Physical review letters 1992-07, Vol.69 (1), p.200-203 |
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| container_title | Physical review letters |
| container_volume | 69 |
| creator | WEAKLIEM, PC WU, CJ CARTER, EA |
| description | We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer necessary for etching. Several aspects of the microscopic mechanism are revealed. These simulations represent the first time that first-principles-derived surface reaction dynamics have been carried out; we show that this approach is critical to obtaining physically correct results. |
| doi_str_mv | 10.1103/PhysRevLett.69.200 |
| format | Article |
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| ispartof | Physical review letters, 1992-07, Vol.69 (1), p.200-203 |
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| language | eng |
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| source | American Physical Society Journals |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Mechanical and acoustical properties adhesion Physical Sciences Physics Physics, Multidisciplinary Science & Technology Solid surfaces and solid-solid interfaces Solid-fluid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | 1ST-PRINCIPLES-DERIVED DYNAMICS OF A SURFACE-REACTION - FLUORINE ETCHING OF SI(100) |
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