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Sticking and desorption of hydrogen on graphite: A comparative study of different models

机译:氢在石墨上的吸附和解吸:不同模型的比较研究

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摘要

We study the physisorption of atomic hydrogen on graphitic surfaces with four different quantum mechanical methods: perturbation and effective Hamiltonian theories, close coupling wavepacket, and reduced density matrix propagation methods. Corrugation is included in the modeling of the surface. Sticking is a fast process which is well described by all methods. Sticking probabilities are of the order of a few percent in the collision energy range 0–25 meV, but are enhanced for collision energies close to those of diffraction resonances. Sticking also increases with surface temperature. Desorption is a slow process which involves multiphonon processes. We show, however, how to correct the close coupling wavepacket method to account for such phenomena and obtain correct time constants for initial state decay. Desorption time constants are in the range of 20–50 ps for a surface temperature of 300 K.
机译:我们用四种不同的量子力学方法研究了原子在石墨表面上的物理吸附:扰动和有效的哈密顿理论,紧密耦合波包和密度矩阵递减方法。波纹包括在表面建模中。粘贴是一个快速的过程,所有方法都可以很好地描述它。在碰撞能量0-25 meV范围内,黏附概率约为百分之几,但对于接近衍射共振的碰撞能量,黏附概率会提高。粘附也随着表面温度而增加。解吸是一个缓慢的过程,涉及多声子过程。但是,我们展示了如何校正紧密耦合波包方法以解决此类现象并获得初始状态衰减的正确时间常数。对于300 K的表面温度,解吸时间常数在20–50 ps的范围内。

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