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This article is cited in 30 scientific papers (total in 30 papers)
Surface physics, thin films
Structure and stability of defective silicene on Ag(001) and Ag(111) substrates: A computer experiment
A. E. Galashev, K. A. Ivanichkina, A. S. Vorob'ev, O. R. Rakhmanova Institute of High-Temperature Electrochemistry, RAS, Yekaterinburg, Russia
Abstract:
The structure and stability of a two-layer defective silicene on Ag(001) and Ag(111) substrates have been investigated using the molecular dynamics method. The transformation of the radial distribution function of silicene due to the formation of monovacancies, divacancies, trivacancies, and hexavacancies is reduced primarily to a decrease in the intensity of the peaks and the disappearance of the “shoulder” in the second peak. With the passage of time, multivacancies can undergo coalescence with each other and the fragmentation into smaller vacancies, as well as form vacancy clusters. According to the geometric criterion, the Ag(001) substrate provides a higher stability of a perfect two-layer silicene. It has been found, however, that the defective silicene on this substrate has a lower energy only when it contains monovacancies and divacancies. A change in the size of defects leads to a change in the energy priority when choosing between the Ag(001) and Ag(111) substrates. The motion of a lithium ion inside an extended channel between two silicene sheets results in a further disordering of the defective structure of the silicene, during which the strongest stresses in the silicene are generated by forces directed perpendicular to the external electric field. These forces dominate in the silicene channel, the wall of which is supported by the Ag(001) or Ag(111) substrate.
Received: 18.07.2016 Revised: 12.12.2016
Citation:
A. E. Galashev, K. A. Ivanichkina, A. S. Vorob'ev, O. R. Rakhmanova, “Structure and stability of defective silicene on Ag(001) and Ag(111) substrates: A computer experiment”, Fizika Tverdogo Tela, 59:6 (2017), 1218–1227; Phys. Solid State, 59:6 (2017), 1242–1252
Linking options:
https://www.mathnet.ru/eng/ftt9563 https://www.mathnet.ru/eng/ftt/v59/i6/p1218
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