Structure and reactivity of metal clusters

Understanding on stress corosion cracking (SCC) and irradiation assisted stress corosion cracking (IASCC) of metalic material is important in tecnological industry. However its mechanism is not clear yet because of the complexity of its phenomena and the difficulty in experiments. Thus, expectations for theoretical investigations at atomic level is rising. We perform theoretical investigations using molecular orbital calculations in order to understand about the influence of impurities on chemical bonds and electronic characterizations of materials that mainly contain iron atoms and the adsorption of various gasses and corrosion mechanism induced on its material surface.

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