Investigation on Single and Double Atoms Doping in Ge13 and Pt13 Clusters by DFT

Abstract

Nanoarchitectonics is one of the fast-evolving fields which combines newlinenanotechnology with the other scientific disciplines such as material science, organic newlinechemistry and bio-related technology to synthesize new materials by the contribution newlineof mini objects. It primarily consists of nano-creation and nano-organization processes. newlineNano-creation is synthesis of new materials that do not exist in nature while nanoorganization newlineprocess involves re-arrangement of the structural units of atomic cluster newlinein a desired pattern. The primary goal of Nanoarchitectonics is to achieve a much stable newlinestructure through manipulation of atoms and molecules by physical interactions, newlinechemical reactions, applied fields, etc. newlineThis thesis mainly intended to investigate the structural and electronic properties on newlinesingle atom and double atoms doping in 13-atom Germanium (Ge13) and Platinum (Pt13) newlineclusters by Density Functional Theory (DFT). The Plane Wave and Density of States newlinemethods along with spin-polarized Exchange-Correlation functionals have been used newlineto study the isomers of single and double atom dopants into Germanium clusters (i.e newlineGe12X and Ge11X2) and Platinum clusters (i.e Pt12M and Pt11M2) mainly to categorize newlinethe lowest energy structures. This work is carried out mainly to analyze the advantage newlineon double atoms doping over the single atom doping. In addition to this, the atom newlineclusters stability has been examined based on the total energy and binding energy newlinecalculations. newlineThis work is composed to seven chapters. newlineChapter 1 discusses in detail about the significance of doping in Ge13 and Pt13 newlineClusters and its usage in semiconductor devices. Furthermore, it also discusses on the newlinerelevance of inserting the single atom at tactical positions such as vertex, center and newlinecapping in Ge13 and Pt13 cluster isomers in order to find the lowest energy structure. newlineThus, the different doping atomic sites have to identify whether it contributes more in newlinestrengthening the stability of the Ge13 and Pt13 cluster structures.