Hydrogen-induced disruption of the ZnO(0001) polar surface
Hydrogen-induced disruption of the ZnO(0001) polar surface
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DOI：
10.1103/physrevb.86.035412
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发表时间：
2012-07
影响因子：
3.7
通讯作者：
K. Nishidate;M. Hasegawa
中科院分区：
文献类型：
--
作者：
K. Nishidate;M. Hasegawa
利用密度泛函理论中的爬象轻推弹性带方法，研究了ZnO（0001）极性表面的氢致破裂。我们表明，吸附在（0001）Zn表面的氢原子可以通过克服能垒渗透到次表面。当氢原子接近表面下的氧原子时，立即形成羟基，并通过破坏其与Zn原子的背键而出现在表面上。羟基的升高扰乱了表面晶格有序性。我们的计算表明，氢引起的破坏的Zn极性表面持续只要有足够量的氧原子留在地下和氢原子供应。
Using density functional theory with the climbing-image nudged-elastic-band method, we study the hydrogen-induced disruption of the ZnO(0001) polar surface. We show that a hydrogen atom adsorbed on the (0001) Zn surface can penetrate into the subsurface by overcoming an energy barrier. When a hydrogen atom approaches the oxygen atom at the subsurface, a hydroxyl group is immediately formed and emerges on the surface by breaking its back bond with the Zn atom. The elevation of the hydroxyl group disturbs the surface lattice order. Our calculations indicate that the hydrogen-induced disruption of the Zn polar surface lasts as long as a sufficient amount of oxygen atoms remain in the subsurface and hydrogen atoms are supplied.