COBALT-PLATINUM (CoPt) MIXED SUBNANOPARTICLES WITH THE INTERACTION OF ETHYNYL ANION (C2H-): A DFT MATERIAL MODELING STUDY

Authors : Mikail Aslan

Pages : 34-46

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Publication Date : 2018-01-31

Article Type : Research Paper

Abstract :The purpose of most of the computational material science studies is to determine the relationship between structure and property alteration. The knowledge of the property variation with geometry also allows one to carry out material computer experiments to design new stable nanoparticles with desired properties. The DFT study carried out in the present work on the small bimetallic anionic Co n Pt m -ethynyl nanoparticles reveals that Pt content in the lowest energetic nanoparticles lead to increase in chemical stability of the structures that play significant role in nanoparticles for preserving current condition. The highest HLG belongs to [Pt 3 C 2 H] - which indicates their chemical stability. Furthermore, the vibrational frequency calculations will guide future spectroscopic experiments.
Keywords : DFT, Organometallic Nanoparticles, Subnanoalloys, Computational Material Science Engineering