Structural dataset for Si(1 1 0) and Si(17 15 1) surface models and related calculated STM images

Abstract

In this work we present the novel atomic models of the (1 1 0)-(16 × 2), (1 1 0)-c(8 × 10), (1 1 0)-(5 × 8) and (17 15 1)-(2 × 1) silicon surface reconstructions. The models are also valid for respective germanium surfaces. The dataset reports atomic coordinates for each surface reconstruction and related calculated bias-dependent scanning tunneling microscopy (STM) images. The data were obtained using the standard first-principles density functional theory calculations. The atomic models reported in this dataset are based on the universal building block for (1 1 0)-family silicon and germanium surfaces, proposed by R.A. Zhachuk and A.A. Shklyaev [1] and a vast number of STM data published in the literature. For comparison the data for the Si(1 1 0)-(16 × 2) older models by Stekolnikov et al. [2] and Yamasaki et al. [3] are also given. The presented models and related calculated scanning tunneling microscopy images allow to derive experimentally testable hypotheses and to interpret the experimental data. The reported atomic coordinates can be directly reused in other calculations related to Si(1 1 0) and Ge(1 1 0) surfaces provided that this work is cited.