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inception413新虫 (初入文坛)
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[求助]
有关吸附氧化的一篇英文文献 帮我分析一下
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大概意思是将金刚石薄膜模型搭建一个6层的表面slab模型（这一步我还懂）但是接下来说让这个模型暴露在温度为298k左右，能量为5ev的氧原子中，氧原子的概率是随机的，这些都是如何做到的？ Theoretical investigations of 5 eV hyperthermal AO collisions with diamond (100) and (111) surfaces were conducted. Direct dynamics calculations were performed with forces and energies derived from self-consistent charge density-functional-based tightbinding (SCC-DFTB) calculations.33,34 The Γ point was used for Brillouin zone sampling. The (100) and (111) surface models each contained 72 carbon atoms, forming six atomic layers. Three-dimensional periodic boundary conditions were used. The two unit-cell vectors within the basal planes were optimized so that the pristine diamond was under zero strain. The lattice vector in the direction normal to the surfaces was set to 30 Å, a value large enough to prevent unrealistic interactions between neighboring unit cells in this direction. These unit-cell vectors were fixed at these values for all of the simulations. In the (100) case, the back sides (the surfaces opposite the sides with which the incoming AO collides) were (2 × 1) reconstructed, with the remaining dangling bonds terminated by using hydrogen atoms. In the (111) case, they were also hydrogen-terminated. Intramolecular trajectories were run at 298 K for the atoms in the slabs, and these trajectories were sampled to determine initial velocities and positions for all but the incoming AO. Slabs were exposed to oxygen atoms traveling with 5 eV of translational energy. Normal incidence was considered, with impact locations chosen randomly. Trajectories were propagated for 1 ps by using a 10.0 au (0.24 fs) time step on the lowest triplet potential-energy surface. Initial AO-to-diamond-surface separations of ∼10 au (5.3 Å  were used.Different oxygen-, hydrogen-, and deuterium-containing surface coverages were systematically investigated. A subset of these simulations is described below. |
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2012-11-16 20:47:07, 5.72 M
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