Nano Science and Technology Institute
Nanotech 2010 Vol. 2
Nanotech 2010 Vol. 2
Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Chapter 10: Computational Methods, Simulation & Software Tools

The Simplest Model of Multisite Adsorption of Molecules with Different Orientation in Adlayer

Authors:V.F. Fefelov, V.A. Gorbunov, A.V. Myshlyavtsev, M.D. Myshlyavtseva
Affilation:Omsk State Technical University, RU
Pages:649 - 652
Keywords:multisite adsorption, different orientation, ordered stucture, Monte Carlo, transfer-matrix
Abstract:The aim of the work is construction and study of the simplest model of multisite adsorption of molecules with different orientation in adlayer. To construct the model lattice gas (LG) model is used. In the framework of LG model surface is represented as square, triangular or honeycomb lattices. As a model of molecule-adsorbate dimer is used. The model is investigated with the Monte Carlo method and the transfer-matrix technique. Adsorption isotherms, coverage curves, entropy, differential heat of adsorption were calculated. Phase diagrams for each type of lattice were plotted. There is shown that surface geometry has significant influence on ordered structure in similar systems. The work shows prediction possibility of occurrence of ordered structures in adsorption systems in relation to external conditions.
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