Atomic structure of the 3 × 3 phase of silicene on Ag(111)

Seymur Cahangirov, Veli Ongun Özçelik, Lede Xian, Jose Avila, Suyeon Cho, María C. Asensio, Salim Ciraci, Angel Rubio

Research output: Contribution to journalArticlepeer-review

112 Scopus citations


The growth of the 3×3 reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here, by first-principles calculations, we show that 3×3 reconstructed silicene is constituted by dumbbell units of Si atoms arranged in a honeycomb pattern. Our model shows excellent agreement with the experimentally reported lattice constant and STM image. We propose a new mechanism for explaining the spontaneous and consequential formation of 3×3 structures from 3×3 structures on Ag substrate. We show that the 3×3 reconstruction is mainly determined by the interaction between Si atoms and have weak influence from Ag substrate. The proposed mechanism opens the path to understanding of multilayer silicon.

Original languageEnglish
Article number035448
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - 28 Jul 2014


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