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在进行晶体表面性质的理论研究时,周期性薄膜(slab)结构模型用在基于密度泛函理论的第一性原理计算中,用来模拟表面体系结构。本文详细描述了如何从一个晶体结构切割出指定晶面的周期性薄膜结构模型的算法,特别的,该算法能够为所切表面指定裸露原子。MatCloud材料计算平台是一个国内自主研发的高通量材料计算平台,基于MatCloud平台,我们开发了晶体表面切割模块,实现了对晶体的低密勒指数表面建模。并将该模块与高通量表面吸附模块进行集成,为自动寻找所有可能的表面活性位点,以及不同吸附位点的晶体结构的高通量筛选和性质计算提供了初始模型。
In the theoretical study of crystal surface properties, the periodic slab structure model is used in the first principles calculations based on density functional theory to simulate the surface architecture. This paper describes in detail how to cut out the periodic thin-film structure model of a given crystal plane from a crystal structure. In particular, the algorithm can specify bare atoms for the cut surface. MatCloud material computing platform is a high-throughput material computing platform developed independently in China. Based on the MatCloud platform, we have developed a crystal surface cutting module to realize the low Miller index surface modeling of crystals. The module was integrated with the high-throughput surface adsorption module to provide an initial model for automatically finding all possible surface active sites and for high-throughput screening and characterization of the crystal structure of different adsorption sites.