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Direct reaction of gas-phase atomic hydrogen with chemisorbed chlorine atoms on a silicon surface

机译:气相原子氢与化学吸附的氯原子在硅表面上的直接反应

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摘要

The collision-induced reaction of gas-phase atomic hydrogen with chlorine atoms chemisorbed on a:;silicon (001)-(2 x 1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which are coupled to the heat bath. The potential energy;of the H ... Cl interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Cl-Si bond. All reactive events occur in a single impact collision on a subpicosecond scale, following the Eley-Rideal mechanism, These events occur in a localized region around the adatom site on the surface. The reaction probability is dependent upon the gas temperature and largest near 1000 K, but it is essentially independent of the surface temperature. Over the surface temperature range of 0-700 K and gas temperature range of 300 to 2500 K, the reaction probability lies below 0.1. The reaction energy available for the product state is small, and most of this energy is carried away by the desorbing HCl in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the surface. (C) 1998 American Institute of Physics. [References: 83]
机译:利用经典轨迹方法研究了气相原子氢与化学吸附在硅(001)-(2 x 1)表面上的氯原子的碰撞诱导反应。该模型基于反应区原子与有限数量的耦合到热浴的主系统硅原子相互作用。 H ... Cl相互作用的势能是反应的主要驱动力,在所有反应性碰撞中,都有从该相互作用到Cl-Si键的有效能量流。按照Eley-Rideal机理,所有反应事件都在亚皮秒级的一次撞击中发生。这些事件发生在表面吸附原子周围的局部区域中。反应概率取决于气体温度,并且在1000 K附近最大,但基本上与表面温度无关。在0-700 K的表面温度范围和300-2500 K的气体温度范围内,反应概率低于0.1。可用于产物状态的反应能量很小,大部分能量被解吸的HCl在其平移和振动运动中带走。 Langevin方程用于考虑反应区和表面之间的能量交换。 (C)1998美国物理研究所。 [参考:83]

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