DOI: 10.5281/zenodo.18776382
title: Surface-Mediated Atomic Geometry and Decoupled States in Short Chains on a Si(553)−Au Surface - theory

description: The attached files contain the data used to produce the figures presented in the paper: T.Kwapinski, M.Krawiec, M. Jałochowski, Surface-Mediated Atomic Geometry and Decoupled States in Short Chains on a Si(553)−Au Surface,  JPCL 2026.

The file main.f90 contains the program code written in Fortran90 for numerical calculations of LDOS (Local Density of States) and charge distribution along atomic chains placed on different surfaces. The calculations are performed within the tight-binding Hamiltonian framework and the Green function technique, assuming a mettalic surface as well as non-metallic substrate with energy-gapped spectral function obtained from the STS experiment.The attached files contain the data used to produce the figures presented in the paper: T.Kwapinski, M.Krawiec, M. Jałochowski, Surface-Mediated Atomic Geometry and Decoupled States in Short Chains on a Si(553)−Au Surface,  JPCL 2026.

Data for figure Fig2.eps from the main text of the paper:1. The file 'Fig2_data' includes normalized LDOS as a function of energy for a single atom directly coupled with the surface:column1: energycolumn2: Local Density of States for uncuopled sitecolumn3: Local Density of States for e1 sitecolumn4-10: Local Density of States for uncoupled sites

2. The file 'Fig2_data2' includes normalized LDOS as a function of energy for a single atom coupled with the surface through 2 additianl sites:column1: energycolumn2: Local Density of States for 1-st substrate sitecolumn3: Local Density of States for e1 sitecolumn4: Local Density of States for 2-nd substrate sitescolumn5-10: Local Density of States for uncoupled sites

Data for figure Fig4.eps from the main text of the paper:The file 'Fig4_data' includes normalized LDOS as a function of energy for a chian of 4 linear atoms coupled directly with the surface. The substrate is described by the energy-gapped spectral function:column1: energycolumn2: Local Density of States for e1 sitecolumn3: Local Density of States for e2 sitecolumn4: Local Density of States for e3 sitecolumn5: Local Density of States for e4 sitecolumn6-10: Local Density of States for uncoupled sites

Data for figure Fig5.eps from the main text of the paper:1. The file 'Fig5a_data' includes normalized LDOS as a function of energy for a chian of 5 linear atoms coupled with the surface and the central atom coupled with the surface through 2 additianl sites. The substrate is described by the wide band limit approximation:column1: energycolumn2: Local Density of States for e1 sitecolumn3: Local Density of States for e2 sitecolumn4: Local Density of States for 1-st substrate atomcolumn5: Local Density of States for e3 sitecolumn6: Local Density of States for 2-st substrate atomcolumn7: Local Density of States for e4 sitecolumn8: Local Density of States for e5 sitecolumn9-10: Local Density of States for uncoupled sites

2. The file 'Fig5b_data' includes normalized LDOS as a function of energy for a chian of 5 linear atoms coupled with the surface and the central atom coupled with the surface through 2 additianl sites. The substrate is described by the energy-gapped spectral function:column1: energycolumn2: Local Density of States for e1 sitecolumn3: Local Density of States for e2 sitecolumn4: Local Density of States for 1-st substrate atomcolumn5: Local Density of States for e3 sitecolumn6: Local Density of States for 2-st substrate atomcolumn7: Local Density of States for e4 sitecolumn8: Local Density of States for e5 sitecolumn9-10: Local Density of States for uncoupled sites

Data for figure Fig3.eps from the supporting information:1. The file 'Fig3a_support_e0' includes normalized LDOS as a function of energy for 2-atom system on a surface, for different onsite energies e1=e2:column1: on-site energies, e1=e2column2: energycolumn3: Local Density of States for e1 sitecolumn4: Local Density of States for e2 site

2. The file 'Fig3b_support_e1' includes normalized LDOS as a function of energy for 2-atom system on a surface, for different onsite energy e2 (while e2 os constant =-0.4):column1: on-site energies, e1column2: energycolumn3: Local Density of States for e1 sitecolumn4: Local Density of States for e2 site

Data for figure Fig4.eps from the supporting information:1. The file 'Fig4a_support' includes normalized LDOS as a function of energy for 3-atom system on a surface, for different onsite energies e1=e3 and e2=-0.1:column1: on-site energies, e1=e3column2: energycolumn3: Local Density of States for e1 sitecolumn4: Local Density of States for e2 sitecolumn5: Local Density of States for e3 site

2. The file 'Fig4b_support' includes normalized LDOS as a function of energy for 3-atom system on a surface, for different onsite energies e1=e3 and e2=-0.1, the middle site is coupled with two additoanl atoms from the substrate:column1: on-site energies, e1=e3column2: energycolumn3: Local Density of States for e1 sitecolumn4: Local Density of States for e2 sitecolumn5: Local Density of States for e3 site

This work was supported by National Science Centre, Poland, under Grant No 2022/45/B/ST3/01123