Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

TL;DR

This study combines first-principles and many-body methods to analyze the Kondo effect in cobalt-porphyrin molecules on copper surfaces, revealing how charge and distance influence the Kondo temperature and experimental observations.

Contribution

It introduces a comprehensive approach integrating first-principles calculations with many-body techniques to understand Kondo phenomena in molecular systems.

Findings

Kondo temperature is highly sensitive to molecule charging and surface distance.

Many-body effects significantly influence molecular electronic structure.

Proposed scenarios for achieving higher Kondo temperatures in experiments.

Abstract

We use a combination of first principles many-body methods and the numerical renormalization-group technique to study the Kondo regime of cobalt-porphyrin compounds adsorbed on a Cu(111) surface. We find the Kondo temperature to be highly sensitive to both molecule charging and distance to the surface, which can explain the variations observed in recent scanning tunneling spectroscopy measurements. We discuss the importance of many-body effects in the molecular electronic structure controlling this phenomenon and suggest scenarios where enhanced temperatures can be achieved in experiments.