Quantum dynamics of abstraction in H(g)+H(a)/Cu(111): Direct (eley-rideal) and indirect (hot-atom) processes
Quantum dynamics of abstraction in H(g)+H(a)/Cu(111): Direct (eley-rideal) and indirect (hot-atom) processes
复制标题
H(g) H(a)/Cu(111) 中抽象的量子动力学：直接（eley-rideal）和间接（热原子）过程
DOI：
10.1143/jpsj.71.222
复制
发表时间：
2002
影响因子：
1.7
通讯作者：
A. Okiji
中科院分区：
文献类型：
--
作者：
Y. Miura;H. Kasai;W. Diño;A. Okiji
我们通过量子动力学计算来研究和讨论从Cu（111）中提取H的动力学。我们引入了一种新的理论方法，该方法考虑了氢的量子力学直接（撞击H直接抽象了吸附的H）和间接（撞击H在抽象吸附的H之前在表面扩散）过程，并研究了Cu（111）上吸附H的覆盖范围如何影响产物h2的振动和表面平行平动能量分布。我们期望H抽象动力学取决于覆盖范围，因为波纹的形状取决于覆盖范围。我们的结果，当事件的动能ht =0.1 eV的情况下，证实了这一期望。产物h2的平均振动能随着覆盖面积的减小而减小。另一方面，随着覆盖度的减小，生成物h2的平均表面平行平动能增大。这些结果表明，对于低覆盖率的情况下…
We investigate and discuss the dynamics of H abstraction from Cu(111) by performing quantum dynamics calculations. We introduce a new theoretical approach that considers both quantum mechanically direct (the impinging H directly abstracts an adsorbed H) and indirect (the impinging H diffuses across the surface before it abstracts an adsorbed H) processes for H abstraction, and investigate how the coverage of adsorbed H on Cu(111) affects the vibrational and surface-parallel translational energy distribution of product H 2 . We expect that the H abstraction dynamics would depend on the coverage, because the shape of the corrugation depends on the coverage. Our results, for the case when the kinetic energy of the incident H E t =0.1 eV, confirm this expectation. The mean vibrational energies of product H 2 decrease with decreasing coverage. On the other hand, the mean surface-parallel translation energies of product H 2 increase with decreasing coverage. These results indicate that for the low coverage case...