Systematic enumeration of two-dimensional layered aluminophosphates with [Al3P4O16]3- stoichiometry

B. Zhou, J. Y. Li, J. H. Yu, Y. H. Xu, W. G. Xu, N. Shi, S. L. Qiu, R. R. Xu*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

7 引用 (Scopus)

摘要

In this paper, we provide a systematic method to generate the sheets of two-dimensional layered aluminophosphates with Al3P4O3-16 stoichiometry. Our approach adopts the divide-and-conquer algorithm to reduce the degree of combination explosion caused by simple enumeration. We use Coordination Sequences to identify the same topological meshes in order to get the distinct sheets. We relax the generated sheets using Genetic Algorithm, then minimize the energies of the sheets to choose the lower energy sheets which may be synthesized. This approach can generate systemically more than 4,000 distinct sheets by the computer. Some sheets have been synthesized, while some new hypothetical sheets resemble lower energy as the known 2D Al3P4O3-16 compounds. We further discuss the structural features of 2D Al3P4O3-16 nets.

源语言英语
页(从-至)555-563
页数9
期刊Computers and Chemistry
23
6
DOI
出版状态已出版 - 11月 1999
已对外发布

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Zhou, B., Li, J. Y., Yu, J. H., Xu, Y. H., Xu, W. G., Shi, N., Qiu, S. L., & Xu, R. R. (1999). Systematic enumeration of two-dimensional layered aluminophosphates with [Al3P4O16]3- stoichiometry. Computers and Chemistry, 23(6), 555-563. https://doi.org/10.1016/S0097-8485(99)00033-9