关于计算建模,在论文里看的,不是很懂
最近在看关于材料硫酸盐钝化层建模的文献,由于以前没有接触过这一块,所以看文献也不是很懂,希望大家帮忙解释一下。谢谢大家的帮助!
Based on the previous results obtained from scanning tunneling microscopy (STM) investigation of the (0001) ilmenite surface , our calculation model consists of a unit cell of Ilmenite with surfaces terminated in Fe or Ti atom, where one SO42- molecule is placed close to the surface.
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主要是这里没看懂our calculation model consists of a unit cell of Ilmenite with surfaces terminated in Fe or Ti atom, where one SO42- molecule is placed close to the surface.希望大家帮帮忙,谢谢!
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就是建立了一个模型,铁原子和钛原子留在了外面作为边界,然后将一个硫酸根放在离模型较近的位置,然后优化,结果肯定是硫酸根吸附到模型上,就是模拟你所说的钝化