First principles study of Si(3 3 5)–Au surface

Abstract

The structural and electronic properties of gold decorated Si(335) [12,14] and scanning tunneling microscopy (STM) [12,13]. In particular, STM topography data show a single monatomic chain on each terrace, which has been interpreted as the Si atoms with broken bonds at the step edge [12]. As the Au atoms are more electronegative than Si, they pair neighboring Si bond with their 6s, p electrons. As a result, a low-lying bound state, not visible to STM, is created. The STM

Pb chains on reconstructed Si(335) surface

“…The structural model of the Si(335)-Au surface is shown in Fig. 1 ple truncation of Si(557)-Au reconstruction [8], and later confirmed by DFT calculations [11]. The STM topography data [8,9] show a single chain per terrace, which is associated with the step edge Si atoms rather than with the Au chain.…”

“…In fact, Crain et al [8] observed small splitting of the band crossing the E F . This was interpreted as two different bands, one coming from Au-Si hybridization and the other one from the step edge Si atoms [11]. It is also possible that the splitting has its origin in the SO interaction, similar like in Si(557)-Au surface.…”

“…The ARPES spectra show two highly dispersive bands crossing the Fermi energy in the direction parallel to the steps, and quite flat bands in the direction perpendicular to them [8], clearly indicating one-dimensional metallic nature of the system. The DFT calculations indicate that one of the bands crossing E F is associated with the step edge Si atoms, having unsaturated dangling bonds, while the other one originates from hybridization of the Au and neighboring Si atoms in the middle of terrace in the surface layer [11].…”

“…The STM topography data of clean Si(335)-Au surface shows one-dimensional structures which are interpreted as the step edge Si atoms [8,11]. The deposition of 0.28 ML of Pb leads to monoatomic Pb chains located in the middle of the Si(335)-Au terraces, i.e.…”

“…The Si(335)-Au surface is one of the simplest examples of high-index surfaces which stabilize the onedimensional structures, and has been studied by number of techniques, including: reflection high energy electron diffraction (RHEED) [7], scanning tunneling microscopy (STM) [8,9], angle-resolved photoemission spectroscopy (ARPES) [8,10] and first principles density functional theory (DFT) [11]. In particular, the STM topography data show regular arrays of monoatomic chains separated by width of Si(335) terrace and a few nanometers long [8,9].…”