Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches
Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches
复制标题
Ru(0001) 中 H2 (D2) 的飞秒激光解吸：量子和经典方法
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
R. Hernandez
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文献类型：
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作者：
Tijo Vazhappilly;T. Klamroth;P. Saalfrank;R. Hernandez
从理论上研究了在DIMET极限下，飞秒激光诱导的、衬底介导的分子氢和氢在Ru(0001)表面上的缔合脱附。采用了“量子非绝热”方法和“经典绝热”方法两种广泛使用的模型，并对它们进行了比较。量子模型是在开放系统密度矩阵理论框架下用蒙特卡罗波包(MCWP)方法实现的。经典方法是借助于具有随机力的(摩擦)朗之万动力学来实现的。对于两种模型，采用相同的基态势能面和相同的双温模型来描述热电子驱动的脱附动力学。除了这些共同的功能外，这两种型号都是不同的。尽管如此，两者都很好地解释了主要的实验发现(Wagner等人。太棒了。B修订版，2005年，72,205404)。特别是解吸几率中的同位素效应、解吸分子的能量含量以及解吸分子的标度。
The femtosecond-laser-induced, substrate-mediated associative desorption of molecular hydrogen and deuterium from a Ru(0001) surface in the so-called DIMET limit is studied theoretically. Two widely used models, a “quantum nonadiabatic” approach and a “classical adiabatic” one are employed and compared to each other. The quantum model is realized by the Monte Carlo wave packet (MCWP) method in the framework of open-system density matrix theory. The classical approach is realized with the help of (frictional) Langevin dynamics with stochastic forces. For both models the same ground-state potential energy surface is used and the same two-temperature model adopted to describe the hot-electron-driven desorption dynamics. Apart from these common features both models are different. Still, both account well for the main experimental findings (Wagner et al. Phys. Rev. B 2005, 72, 205404). In particular, an isotope effect in desorption probabilities, the energy content of the desorbing molecules, and the scaling o...