Cahangirov, S.Özçelik, V. O.Xian, L.Avila, J.Cho, S.Asensio, M. C.Çıracı, SalimRubio, A.2015-07-282015-07-282014-07-281098-0121http://hdl.handle.net/11693/12628The 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. ©2014 American Physical SocietyEnglish68.65.Ac73.61.Ey81.05.DzArticle10.1103/PhysRevB.90.035448