Surface Science

Data underlying figures in the manuscript and SI

These are the materials and methods for the process of forming magic gold fingers under mild and relevant experimental conditions.

082703c-i.mov: Real space movies of the decay of the dislocations at different temperatures. The field of view is 5um. 082703k.mov Low-energy diffraction images of an island with time. In all the movies the temperature is indicated as mV of a WRe thermocouple on the lower left corner. The electron energy is indicated in the upper left corner. The time of the experiment is shown in the upper right corner.

This document describes the materials and methods used for our Electrochemical Scanning Tunneling Microscopy (EC-STM) study of Ag deposition on Au(111).

Optimized coordinates in POSCAR format of M3S3 complexes on M(111) surface, with M=Au, Ag, Cu, and Ni.

These files are the final positions resulting from density functional theory calculations of methylbenzenes on graphene. The DFT method used is the consistent-exchange van der Waals method vdW-DF-cx. The code Quantum Espresso was used.

Raw output files for the geometry optimization of the different structures described in the paper.

Here comes the structure files for the three systems used in the paper, easily visualised using xCrysden and are convertible to any DFT code's input file. system1_CO2.xsf -- XCrySDen Structure File for system 1 with CO2 adsorbate. system1_H2O.xsf -- XCrySDen Structure File for system 1 with H2O adsorbate. system2_CO2.xsf -- XCrySDen Structure File for system 2 with CO2 adsorbate. system2_H2O.xsf -- XCrySDen Structure File for system 2 with H2O adsorbate. system3_CO2.xsf -- XCrySDen Structure File for system 3 with CO2 adsorbate. system3_H2O.xsf -- XCrySDen Structure File for system 3 with H2O adsorbate.

The data contained in the zip files constitute the main research data of the publication entitled as "Retarded room temperature Hamaker coefficients between bulk elemental metals". They are provided in a txt file format. "Identical metals in vacuum.zip" contains the room temperature Hamaker coefficients between 26 identical elemental polycrystalline metals that are embedded in vacuum computed from the full Lifshitz theory as a function of the separation of the metallic semi-spaces within 0-200nm. The employed discretization scheme is the following: for l = 0 − 1 nm, \(\Delta{l}=0.1\,nm\) which corresponds to 11 data points, for l = 1−200 nm: \(\Delta{l}=1\,nm\) which corresponds to 200 data points. The computation of the imaginary argument dielectric function of metals is based on the full spectral method combined with a Drude model low frequency extrapolation technique which has been implemented with input from extended-in-frequency dielectric data that range from the far infra-red region to the soft X-ray region of the electromagnetic spectrum. "Identical metals in water (Fiedler et al).zip" contains the room temperature Hamaker coefficients between 26 identical elemental polycrystalline metals that are embedded in pure water computed from the full Lifshitz theory as a function of the separation of the metallic semi-spaces within 0-200nm. The employed discretization scheme is the following: for l = 0 − 1 nm, \(\Delta{l}=0.1\,nm\) which corresponds to 11 data points, for l = 1−200 nm: \(\Delta{l}=1\,nm\) which corresponds to 200 data points. The computation of the imaginary argument dielectric function of metals is based on the full spectral method combined with a Drude model low frequency extrapolation technique which has been implemented with input from extended-in-frequency dielectric data that range from the far infra-red region to the soft X-ray region of the electromagnetic spectrum. The computation of the imaginary argument dielectric function of pure water is based on the simple spectral method which has been implemented with input from the Fiedler et al. dielectric parameterization. "Identical metals in water (Parsegian-Weiss).zip" contains the room temperature Hamaker coefficients between 26 identical elemental polycrystalline metals that are embedded in pure water computed from the full Lifshitz theory as a function of the separation of the metallic semi-spaces within 0-200nm. The employed discretization scheme is the following: for l = 0 − 1 nm, \(\Delta{l}=0.1\,nm\) which corresponds to 11 data points, for l = 1−200 nm: \(\Delta{l}=1\,nm\) which corresponds to 200 data points. The computation of the imaginary argument dielectric function of metals is based on the full spectral method combined with a Drude model low frequency extrapolation technique which has been implemented with input from extended-in-frequency dielectric data that range from the far infra-red region to the soft X-ray region of the electromagnetic spectrum. The computation of the imaginary argument dielectric function of pure water is based on the simple spectral method which has been implemented with input from the Parsegian-Weiss dielectric parameterization. "Identical metals in water (Roth-Lenhoff).zip" contains the room temperature Hamaker coefficients between 26 identical elemental polycrystalline metals that are embedded in pure water computed from the full Lifshitz theory as a function of the separation of the metallic semi-spaces within 0-200nm. The employed discretization scheme is the following: for l = 0 − 1 nm, \(\Delta{l}=0.1\,nm\) which corresponds to 11 data points, for l = 1−200 nm: \(\Delta{l}=1\,nm\) which corresponds to 200 data points. The computation of the imaginary argument dielectric function of metals is based on the full spectral method combined with a Drude model low frequency extrapolation technique which has been implemented with input from extended-in-frequency dielectric data that range from the far infra-red region to the soft X-ray region of the electromagnetic spectrum. The computation of the imaginary argument dielectric function of pure water is based on the simple spectral method which has been implemented with input from the Roth-Lenhoff dielectric parameterization. All Hamaker coefficients are given in zJ and all separations are given in nm.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.