Revisiting the Global Minimum Structure of the Pt5V Cluster

TL;DR

This study identifies the most stable structures of Pt5V clusters using advanced computational methods, revealing competing structures and analyzing their properties with various density functional theory functionals.

Contribution

It introduces a comprehensive computational approach combining SCG and DFT to determine the global minimum structures of Pt5V clusters, considering multiple functionals.

Findings

Two structures compete for the global minimum.

Structural and electronic properties of the two structures are analyzed.

Different functionals yield consistent stability rankings.

Abstract

In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various functionals, including GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L), in conjunction with the Def2TZVP basis set. The results based on these functionals show that two different structures compete for the global minimum. The structural and electronic properties of the two most stable structures are discussed.