Simulation of the first stage of oxide formation on Al(1 1 1) |
| |
| Affiliation: | 1. ENEA, Italian National Agency for New Technologies, Energy and Sustainable Economic Development, Casaccia Research Centre, Via Anguillarese 301, 00123 Santa Maria di Galeria, Rome, Italy;2. DInESto, Drive the Innovation in Energy Storage, Via Provincie, 04012 Cisterna di Latina, Italy;3. ENEA, Italian National Agency for New Technologies, Energy and Sustainable Economic Development, Frascati Research Centre, Via E. Fermi 45, 00044 Frascati, Italy;1. College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;2. State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE) & Department of Physics, Fudan University, Shanghai 200433, China |
| |
| Abstract: | At room temperature, the oxide formation on Al(1 1 1) starts on the boundaries of relatively large islands containing about or more than 20 chemisorbed oxygen atoms. We show that this special feature can be rationalized by assuming that the jump rate of oxygen atoms to the subsurface layer depends on lateral oxygen–oxygen interactions in the ground and activated states. In both cases, the lateral interaction is considered to consist of two components, including attractive nearest-neighbour interaction and repulsive elastic interaction at longer distances. To explain the experimentally observed details of oxide nucleation, the attractive interaction in the activated state should be slightly weaker than in the ground state. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
