Abstract

The structures of phosphorus clusters with the number of atoms from 17 to 220 and their stability are studied theoretically. To calculate total energies of clusters a model is used that allows the highly accurate reproduction of density functional theory results. Calculations show that the most energetically favorable clusters P_n with 17 ≤ n ≤ 90 are single-stranded structures. At 91 ≤ n ≤ 125 these systems compete with double strands of fibrous phosphorus, and at n ≥ 126 fibrous phosphorus clusters become more favorable. The application of local stability criteria makes it possible to reveal the most stable clusters that are most likely to occur in the experiment.

中文翻译：

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多种成分范围内磷纳米团簇的结构和稳定性 (P17–P220)

摘要

从理论上研究了原子数17~220的磷团簇的结构及其稳定性。为了计算团簇的总能量，使用了一个模型，该模型可以高精度地再现密度泛函理论结果。计算表明， 17 ≤  n ≤ 90的能量最有利的团簇 P _n 是单链结构。当 91 ≤  n  ≤ 125 时，这些系统与双链纤维状磷竞争，而当n  ≥ 126 时，纤维状磷簇变得更有利。局部稳定性标准的应用可以揭示实验中最有可能出现的最稳定的簇。