Stability, electronic structure, and magnetic moment of Vanadium phthalocyanine grafted to the Au(111) surface

TL;DR

This paper uses ab-initio density functional theory calculations to analyze how Vanadium phthalocyanine molecules interact with gold surfaces, revealing changes in structure, electronic properties, and magnetism relevant for spintronic device design.

Contribution

It provides detailed insights into the adsorption configurations, electronic structure modifications, and magnetic property changes of V-Pc on Au(111), advancing understanding of molecule-surface interactions.

Findings

V-Pc prefers the fcc site on Au(111)

Adsorption reduces the molecule's symmetry

Electronic and magnetic properties are significantly altered after adsorption

Abstract

The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction mechanisms between constituents of the hybrid system consisting of V-Pc molecule and Au surface, and determine geometry changes in the system, particularly in the grafted molecule. We find out that the energetically most stable configuration of the V-Pc/Au(111) occurs when V-Pc is grafted to the Au surface's fcc site, which leads to the reduction of the point group symmetry of the hybrid system in comparison to the free standing V-Pc molecule. Further, our studies reveal that the electronic structure and magnetic properties of the V-Pc change significantly after adsorption to the Au(111). Generally, these studies shed light on physical mechanisms of the V-Pc adsorption to metallic surfaces and open up new prospects for design of novel spintronic devices.