Department of Chemistry, Imperial College, SW7 2AZ London, United Kingdom.
J Chem Phys. 2010 Feb 7;132(5):054704. doi: 10.1063/1.3299729.
The diffusion and low vibrational motions of adsorbates on surfaces can be well described by a purely stochastic model, the so-called interacting single adsorbate model, for low-moderate coverages (theta < or approximately equal to 0.12). Within this model, the effects of thermal surface phonons and adsorbate-adsorbate collisions are accounted for by two uncorrelated noise functions, which arise in a natural way from a two-bath model based on a generalization of the one-bath Caldeira-Leggett Hamiltonian. As an illustration, the model is applied to the diffusion of Na atoms on a Cu(001) surface with different coverages.
在低至中等覆盖度(θ < 或约等于 0.12)下,吸附物在表面上的扩散和低振动运动可以用一个纯粹的随机模型,即所谓的相互作用单吸附物模型来很好地描述。在这个模型中,热表面声子和吸附物-吸附物碰撞的影响由两个不相关的噪声函数来描述,这两个噪声函数自然地从基于对单浴 Caldeira-Leggett 哈密顿量的推广的双浴模型中出现。作为一个例子,该模型被应用于不同覆盖度下的 Na 原子在 Cu(001)表面上的扩散。