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

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_nPt_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 [Pt₃C₂H]^- which indicates their chemical stability. Furthermore, the vibrational frequency calculations will guide future spectroscopic experiments.

Keywords

• DFT,Organometallic Nanoparticles,Subnanoalloys,Computational Material Science Engineering

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