铝与氧反应的Car-Parrinello模拟
Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen
摘要：
我们目前的汽车Parrinello分子动力学模拟的初始反应步骤，导致铝上的惰性氧化层。分析了铝表面与单个氧分子反应的机理。在表面吸附后，氧分子以飞秒时间尺度解离，原子在几埃的距离处化学吸附在表面。当铝表面暴露于较高的氧气压力时，基本上由三重配位氧原子组成的表面层开始形成。
英文摘要：
We present Car-Parrinello molecular dynamics simulations of the initial reaction steps leading to an inert oxide layer on aluminium. The mechanism of the reaction of the aluminium surface with single oxygen molecules is analysed. After adsorption at the surface the oxygen molecules dissociate at a femtosecond timescale and the atoms are chemisorbed at the surface at a distance of several angstrom. When the aluminium surface is exposed to higher oxygen pressure, a surface layer essentially consisting of threefold coordinated oxygen atoms starts to form.
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