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Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substrates

Year: 2026

Type: preprint

Abstract: Spin-crossover (SCO) compounds offer a route to switchable molecular functionality in reduced dimensions. However, one-dimensional (1D) SCO chains, which offer the possibility to study ligand fields other than the paradigmatic octahedral field, remain comparatively little studied. Here, we use first-principles density functional theory (DFT+$U$) to investigate Fe-indigo coordination-polymer chains synthesized experimentally on Ag(111) and Ag(100) substrates. These display a rich interplay between changes in ligand field (isomerization) and spin crossover. On-surface isomerization on Ag(111) interconverts (N,O)-chelated \textit{trans} configuration and (N,N)-/(O,O)-chelated \textit{cis} configurations at the Fe centers. The lowest-energy \textit{trans} and \textit{cis} solutions on Ag(111) have different spin configurations over the interval $0.66

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2609.03041

Authors: Chakraborty, Ritam, Xu, Hongxiang, Yang, Biao, Chhabra, Harshdeep Singh, Reichert, Joachim, Barth, Johannes V., Papageorgiou, Anthoula C., Narasimhan, Shobhana

Institution: Jawaharlal Nehru Centre for Advanced Scientific Research

Language: English

Topic: Magnetism in coordination complexes

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Jawaharlal Nehru Centre for Advanced Scientific Research

OpenAlex ID: W7208725063

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