Research School of Computer Science, College of Engineering and Computer Science, the Australian National University, Canberra ACT 0200, Australia.
J Comput Chem. 2013 May 15;34(13):1101-11. doi: 10.1002/jcc.23236. Epub 2013 Feb 5.
The use of gallium for cleaning hydrogen-contaminated Al2O3 surfaces is explored by performing first principles density functional calculations of gallium adsorption on a hydrogen-contaminated Al-terminated α-Al2O3(0001) surface. Both physisorbed and chemisorbed H-contaminated α-Al2O3(0001) surfaces with one monolayer (ML) gallium coverage are investigated. The thermodynamics of gallium cleaning are considered for a variety of different asymptotic products, and are found to be favorable in all cases. Physisorbed H atoms have very weak interactions with the Al2O3 surface and can be removed easily by the Ga ML. Chemisorbed H atoms form stronger interactions with the surface Al atoms. Bonding energy analysis and departure simulations indicate, however, that chemisorbed H atoms can be effectively removed by the Ga ML.
通过对氢化污染的 Al 终止的 α-Al2O3(0001)表面上的镓吸附进行第一性原理密度泛函计算，探索了使用镓清洁受氢污染的 Al2O3 表面的方法。研究了单层（ML）镓覆盖的物理吸附和化学吸附的氢化污染的 α-Al2O3(0001)表面。考虑了各种不同的渐近产物的镓清洁的热力学，并且在所有情况下都发现是有利的。物理吸附的 H 原子与 Al2O3 表面的相互作用非常弱，可以很容易地被 Ga ML 去除。化学吸附的 H 原子与表面 Al 原子形成更强的相互作用。然而，键合能分析和离位模拟表明，化学吸附的 H 原子可以通过 Ga ML 有效地去除。
