Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study.
Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study.
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DOI：
10.1063/1.3277674
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发表时间：
2009-08
期刊：
影响因子：
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通讯作者：
Ziyu Hu;Yu Yang;Bo Sun;Xiaohong Shao;Wenchuan Wang;Ping Zhang
中科院分区：
文献类型：
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作者：
Ziyu Hu;Yu Yang;Bo Sun;Xiaohong Shao;Wenchuan Wang;Ping Zhang
利用第一性原理计算，系统地研究了超薄Pb（111）薄膜的量子尺寸对氧原子吸附能和穿透能垒的影响。对于不同覆盖度的氧原子表面吸附，所有吸附能都表现出双层振荡行为。Pb（111）薄膜的功函数在吸附氧原子后仍保持双层振荡的特性，其值增大了2.10- 2.62eV。对于吸附氧原子的穿透，发现由于量子尺寸效应的调制，不同Pb（111）膜上的势垒都以双层周期振荡。我们的研究表明，量子尺寸效应可以调节金属薄膜表面氧化过程中的许多过程。
Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and penetration energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies are found to show bilayer oscillation behaviors. It is also found that the work function of Pb(111) films still keeps the bilayer-oscillation behavior after the adsorption of oxygen atoms, with the values being enlarged by 2.10-2.62 eV. For the penetration of the adsorbed oxygen atoms, it is found that the energy barriers are all oscillating with a bilayer period on different Pb(111) films because of the modulation of quantum size effects. Our studies indicate that the quantum size effect in ultrathin metal films can modulate a lot of processes during surface oxidation.