DFT-based energy shifts screening of Na$_x$K$_{55-x}$ alloy clusters

TL;DR

This study uses density functional theory to analyze how composition affects energy shifts and stability in Na$_x$K$_{55-x}$ alloy clusters, providing insights for experimental synthesis.

Contribution

It introduces a DFT-based approach to predict stable structures and energy shifts in NaK alloy clusters based on composition and atomic arrangement.

Findings

Binding energy shifts depend on alloy composition.

Atomic arrangement influences cluster stability.

Data aids experimental alloy nanocluster preparation.

Abstract

Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental compositions. Atomic arrangements that can be used to predict the structures of stable experimental NaK alloys were also obtained. Our study of these alloy nanoclusters has uncovered a trend correlating atomic position and composition with binding energy. We believe this data will help in the experimental preparation of alloy nanoclusters.