A predictive descriptor for the d-band center in intermetallic alloys accelerates the design of robust molecular switches

Chemical Science 2026 Open access

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Authors: Sha Yang, Junjun Zhou, Yirong Zhang, Guolin Cao, Ji-Chang Ren, Wei Liu
DOI: 10.1039/d5sc08297h
Cited by: 6
References: 68

Abstract

> 0.90). This work not only accelerates the exploration of robust room-temperature molecular switches, but also establishes a rational design framework for high-performance intermetallic substrates with optimal adsorption properties, thereby significantly reducing reliance on costly density functional theory calculations.

Fields of Study & Subjects

Molecular Junctions and Nanostructures Graphene research and applications Quantum-Dot Cellular Automata

Publication details

Journal / source
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
10
Pages
5229–5239
Publication date
1 January 2026
Language
EN