SuSMoST: Surface Science Modeling and Simulation Toolkit

Abstract

<jats:p>We offer the scientific community the Surface Science Modelling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST one is able to predict or explain the structure and thermodynamics properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models from atomic description of adsorption complexes. So it can be routinely used for a wide class of adsorption systems. SuSMoST aids ab initio calculations of interactions between adsorbed species. In particular it generates surface samples considering symmetry of adsorption complexes. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamics quantities such as mean energy, coverage, density, heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, etc.&lt;br&gt;</jats:p>

Tuning the Size of TiO2Supported Co Nanoparticle FischerTropsch Catalysts Using Mn Additions

“…Subsequently, the geometry optimization was performed on the extended pool of clusters. The SuSMoST package was employed for enumeration of single-atom adsorption sites as well as two-atom clusters, considering only symmetry inequivalent configurations to save computational resources 7 .…”