Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: the Test Case of C60 Adsorbed on Au(111)

TL;DR

This paper presents a first-principles computational approach to analyze the conductance properties of C60 molecules on Au(111) surfaces, directly comparing theoretical results with recent STM/S experimental data.

Contribution

It introduces a method that elucidates STM/S results without ad hoc fittings, providing a comprehensive understanding of the tip-adsorbate interaction from first principles.

Findings

Accurately reproduces conductance features observed in experiments

Provides detailed insight into the electronic phenomena during tip approach

Eliminates the need for empirical fitting in STM/S analysis

Abstract

We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Microscopy/Spectroscopy (STM/S) experiments [J.Chem.Phys.116, 832 (2002)]. Our procedure has the two appealing features of being able to elucidate delicate aspects of STM/S results without resorting to ad hoc fittings or approximations and to provide a complete description of the phenomena involved when the tip approaches the adsorbate.