石墨表面上氢原子的化学吸附和物理吸附：相互作用势和粘着概率

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-03 DOI:10.1016/j.cplett.2025.142104

Mukul Dhiman , Sabine Morisset

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引用次数: 0

摘要

对氢原子在石墨烯表面的粘附进行了完整的研究，包括通过声子在表面的能量耗散。在单动力学计算中首次计算了H原子在物理吸附井和化学吸附井中的粘附概率。采用混合经典-量子动力学方法。这些计算使用范德华函数参数化，以获得势和声子模式。在天体物理背景下，我们的结果表明，在10 K的晶粒温度和较小的初始能量下，氢原子主要在v=1的振动状态下被物理吸收。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Chemisorption and physisorption of an H atom on a graphenic surface: Interaction potential and sticking probabilities

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Chemisorption and physisorption of an H atom on a graphenic surface: Interaction potential and sticking probabilities

A complete study on the sticking of a hydrogen atom on the graphene surface has been performed, including energy dissipation in the surface via phonons. The sticking probabilities of H atom in physisorption and chemisorption wells are calculated for the first time in single dynamics calculation. A mixed classical-quantum dynamics method is used. These calculations are parametrized using a Van der Waals functional to obtain potential and phonon modes. In the astrophysical context, our results show that at a grain temperature of 10 K and small initial energy of the H atom, is predominately physisorbed in the v

=

1 vibrational state.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.