Structure and Thermal Stability of Co- and Fe - Intercalated Double Silicene Layers

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• 作者：O. V. Mykhailenko ; Yu I. Prylutskyy ; I. V. Кomarov…
• 关键词：Double ; layer silicene ; Intercalated Fe and Co atoms ; Thermal stability ; PM3 and Monte ; Carlo simulations
• 刊名：Nanoscale Research Letters
• 出版年：2017
• 出版时间：December 2017
• 年：2017
• 卷：12
• 期：1
• 全文大小：558KB
• 刊物主题：Nanotechnology; Nanotechnology and Microengineering; Nanoscale Science and Technology; Nanochemistry; Molecular Medicine;
• 出版者：Springer US
• ISSN：1556-276X
• 卷排序：12

文摘

The arrangement of Fe and Co atoms between two silicene planes was theoretically investigated. The research has shown that below 500 K Co atoms form stable lattices—“hexagonal” (with the lattice parameters 0.635 nm of AB configuration) and cubic (with the lattice parameter of 0.244 nm), whereas Fe atoms form cubic lattices only (with the lattice parameter of 0.281 nm). The system intercalated with Co atoms is stable enough at high temperatures up to ~625 K, while the Fe-silicene system is stable only at ~770 K. The silicene UV-spectrum depending on the intercalate concentration and association constant of the “silicene-intercalate” system was calculated.