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3 results for “Si(001)”
Simulation of convergent-beam low-energy electron diffraction on Si(001) reconstructions
<p>Research results based upon this code and data are published at <a href="http://doi.org/10.1016/j.apsusc.2019.05.274">http://doi.org/10.1016/j.apsusc.2019.05.274</a>.</p> <p>The image simulation of convergent beam low energy electron diffraction (CBLEED) patterns are used to determine the sensitivity of CBLEED to atomic-scale displacements of several reconstructed variants of the Si(001) surface. The CAVATN code is used to determine the dynamical LEED intensities as a function of the incident electron energy (E<sub>i</sub>), angle (theta, phi) and at each of the miller indices (h,k), up to the third order. The CBLEED code then maps these intensities into reciprocal space, allowing the visualisation of CBLEED patterns to be made as a function of incident electron energy (E<sub>i</sub>). The data files for the CBLEED simulations are stored in a .txt format, with an accompanying .png image displaying the result of the simulation. This data is then analysed to determine the sensitivity of CBLEED patterns to small atomic displacements.</p> <p><strong>CAVATN code:</strong> Relevant documentation, electron beam files and the crystal structure files are all included. The CAVATN dynamical LEED package, developed from the CAVLEED code, is also included, where the code employs the muffin-tin potential approximation and involves a set of phase shifts for each atom type (which are treated as spherically symmetric scatterers in a crystal) that can be evaluated using phase shift calculation packages or tables. In the simulations performed here, complex phase shifts were used to simulate temperature dependent scattering effects at T = 293<em>K</em>. The inner potential is treated as energy independent and is split into real U<sub>or</sub> = 5 <em>eV </em>and imaginary U<sub>oi</sub> = 10 <em>eV </em>parts to respectively treat refraction (via the vacuum and muffin-tin zero difference) and absorption (due to in- elastic processes). Multiple scattering between atoms within a layer is calculated using the chain method and the multiple scattering between layers is included by the renormalized forward scattering perturbation method to evaluate the wave amplitudes of diffracted beams at the surface, and hence the intensities of the LEED pattern.</p> <p><strong>CBLEED code:</strong> The dynamical CBLEED package is included as ‘cbleed_analysis_script.py’, where the CBLEED patterns are simulated by uniformly partitioning the convergent cone into square areas as shown in Figure 1. An incident electron beam is located at the centre of these squares and defined directionally by and . Each of the incident electron beams of the sampled convergent cone was then used as input to the dynamical LEED program CAVATN, so that the corresponding multiply scattered intensities could be determined and mapped into reciprocal space. All the output data files from the CBLEED code is available for the following structures in the ‘output’ folder; Si(001)-1x1-ideal, Si(001)-2x1-symmetric, Si(001)-2x1-buckled, Si(001)-2x1-dH (for dimer height displacements) and Si(001)-2x1-dL (for dimer length displacements). The data for the sensitivity to atomic-scale displacements is included in the ‘sensitivity_output’ folder, which determines both the partial and whole pattern sensitivities.</p>
Benzonitrile on Si(001). XPS, NEXAFS, and STM data. Accepted for publication in PCCP Sept. 2016
<p>This data set contains original XPS and NEXAFS data collected at the Australian Synchrotron. The data are the results of experiments investigating benzonitrile adsorption to the Si(001) surface. The results were written up and have been accepted for publication in Physical Chemistry Chemical Physics in Sept. 2016. The publication date is not yet known. </p>
Alkyne-functionalized cyclooctyne on Si(001) – reactivity studies and surface bonding from an energy decomposition analysis perspective
<p>The reactivity and bonding of an ethinyl-functionalized cyclooctyne on Si(001) is studied by means of density functional theory. This system is promising for the organic functionalization of semiconductors. Singly bonded adsorption structures are obtained by [2+2] cycloaddition reactions of the cyclooctyne or ethinyl group with the Si(001) surface. A thermodynamic preference for an adsorption with the cyclooctyne group in on-top position is found and traced back to minimal structural deformation of adsorbate and surface with the help of the energy decomposition analysis for extended systems (pEDA). Starting from singly bonded structures a plethora of reaction paths describing conformer changes and consecutive reactions with the surface are discussed. Strongly exothermic and exergonic reactions to doubly bonded structures are presented, while small reaction barriers highlight the high reactivity of the studied organic molecule on the Si(001) surface. Dynamic aspects of the competitive bonding of the functional groups are addressed by ab initio molecular dynamics calculations. Several trajectories to doubly bonded structures are obtained in agreement to calculations using the nudged-elastic band approach. However, our findings are in disagreement with experimental observations of a selective adsorption by the cyclooctyne moiety, which is critically discussed.</p>
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