Pt（111）表面单个O2分子的旋转和解离动力学的第一性原理研究
Rotation and dissociation dynamics of a single O2 molecule on the Pt(111) surface determined from a first principles study
摘要：
利用第一性原理计算和新发展的非弹性电子隧穿统计模型，最终确定了Pt（111）表面上STM诱导的单个氧分子的旋转和解离动力学.在这个经典系统中，与这些动态过程相关的几个长期存在的难题已经完全解决。结果表明，O2旋转的低能势垒是由一个巧妙的路径引起的，而O2解离后对亚稳hcp-中空位的优先占据则是由表面调节的动态过程引起的.实验观察到的非整数幂律依赖的旋转速率作为电流的函数，可以完美地解释考虑到多电子非弹性隧穿过程的随机性。
英文摘要：
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron tunneling. Several long-standing puzzles associated with these dynamic processes in this classic system have been fully resolved. It is found that the unexpected low energy barrier of the O2 rotation is originated from an ingenious pathway, while the prior occupation of the metastable hcp-hollow site after the O2 dissociation can be attributed to a dynamic process of surface accommodation. The experimentally observed non-integer power-law dependence of the rotation rate as a function of the current can be perfectly explained by taking into account the randomness of multi-electron inelastic tunneling processes.
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