Fermi softness: a local perspective on surface reactivity

TL;DR

This paper introduces 'Fermi softness,' a novel local electronic structure descriptor that predicts solid surface reactivity with high spatial and atomic resolution, addressing the scarcity of such tools for complex solid surfaces.

Contribution

It develops the theory of Fermi softness, providing a new local descriptor for surface reactivity prediction, expanding the toolkit beyond existing concepts.

Findings

Fermi softness enables spatially resolved reactivity predictions.

The theory offers a comprehensive framework for understanding surface electronic effects.

It compares Fermi softness with other descriptors, highlighting its advantages.

Abstract

Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors are very scarce for solid surface compared to for molecule, likely due to their significantly more complex electronic structure (cf. molecules). Here we elaborate on the theory of a concept dubbed "Fermi softness", which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Other pertinent concepts and descriptors are also mentioned so as to make the treatment comprehensive.