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qiaoyiming无虫 (初入文坛)
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在分子筛文献中 In our calculations the host catalyst is represented by a CHA structure with an equal number of framework Ti and Si atoms per cell; the space symmetry is R3h in all cases.，Si and Ti atoms alternate, and each TiO4 group is only surrounded by SiO4 tetrahedra. The unit cell then contains six symmetry equivalent sites with composition TiSiO4. There are 18 independent atomic coordinates and 2 cell parameters to be considered in the optimization process。The first neighbors of the Ti atom in the present model are totally unconstrained, while second neighbors are at a general position but forced to be symmetry equivalent.we can consider a hypothetical unconstrained cluster model containing the atoms of the site up to the second coordination sphere, Ti(OSi)4.怎么翻译，怎么理解 |
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