| Summary: | In recent years, two-dimensional semiconductor materials have been produced which exhibit interesting electrical and optical properties. In monolayer materials, electrons behave differently. As the electrons move between the monolayer materials, they exhibit different properties by being held in two dimensions. In this context; molybdenum diselenide(MoSe2) monolayer was obtained by optimization of stable structure, Linux operating system and quantum espresso 3.2 program. Firstly, by determining the bond lengths of molybdenum(Mo) and selenium(Se) atoms, a stable MoSe2 monolayer was formed. For this purpose, kinetic energy cut-off value, lattice value and kpoint values were determined. The binding energy and bond length were calculated by obtaining the stable structure of MoSe2 monolayer. On the determined stable structure, Fe, Mn atoms and possible configurations of the attachment of FeMn atomic clusters were studied. The most stable structure of these configurations is shown. Since the nanoclusters of Fe-Mn atoms are important because of their applications in catalysts and nanoelectronic fields, the interaction between the MoSe2 monolayer and Fe, Mn atoms and FeMn atomic clusters was investigated. Since the nanoclusters of Fe-Mn atoms are important because of their applications in catalysts and nanoelectronic fields, the interaction between the MoSe2 monolayer and Fe, Mn atoms and FeMn atomic clusters was investigated.
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