苯、苯酚、丙烷和碳酸分子在Al（111）和alpha-Al2O3（0001）表面吸附的第一性原理研究
Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study
摘要：
我们提出的从头计算的结果描述了某些小的有机分子在清洁和氧化的Al（111）表面以及在α-Al 2 O 3（0001）表面的吸附。结果表明，苯在清洁和氧化的Al（111）表面上的吸附一般较弱，吸附能最大为-0.5eV/苯分子，且吸附在离表面相当远的地方。吸附能在不同的吸附位点和作为氧覆盖度的函数变化很弱。对于氧化铝表面，我们发现没有苯吸附在所有。我们还计算了铝和氧化铝表面上的苯酚分子，因为它与苯分子相似。结果表明，苯酚在氧化铝表面上有弱吸附，而在铝或氧化铝表面上没有吸附。对于丙烷分子，在氧化的铝或氧化铝表面上都没有吸附，而碳酸分子强烈地结合到氧化铝上，但不结合到铝表面上。
英文摘要：
We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the alpha-Al2O3(0001) surface. Our results show that adsorption of benzene on the clean and oxidized Al(111) surfaces is generally weak, the adsorption energy being at most around -0.5 eV per benzene molecule, and the molecule adsorbed at a considerable distance from the surfaces. The adsorption energy varies weakly at the different adsorption sites and as a function of the oxygen coverage. For the alumina surface, we find no benzene adsorption at all. We have also calculated a phenol molecule on the aluminium and alumina surfaces, since it is similar to the benzene molecule. The results show a weak adsorption for phenol on the alumina surface and no adsorption on the aluminium or oxidized aluminium surfaces at all. For the propane molecule there is no adsorption on either the oxidized aluminium or the alumina surface, whereas the carbonic acid molecule binds strongly to the alumina but not to the aluminium surface.
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