Fermi softness: a local perspective on surface reactivity
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.
Cite
@article{arxiv.2012.11259,
title = {Fermi softness: a local perspective on surface reactivity},
author = {Bing Huang and Lin Zhuang},
journal= {arXiv preprint arXiv:2012.11259},
year = {2021}
}
Comments
To appear as part of a forthcoming book entitled "Conceptual Density Functional Theory. Towards a New Chemical Reactivity Theory" (editor: Shubin Liu) by Wiley-VCH