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

Year 2018, Volume: 3 Issue: 1, 34 - 46, 31.01.2018

Mikail Aslan

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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