{
  "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 $0.66<U<3.00$~eV. At the reference value $U=1$~eV, the preferred \\textit{trans} solution is the mixed LS--LS--HS configuration, whereas the preferred \\textit{cis} solution is LS--LS--LS. The experimentally observed preference for \\textit{cis} chains on Ag(111) and \\textit{trans} chains on Ag(100) is reproduced for the range $0.88<U<3.75$~eV. To interpret these results, toy models and spin-resolved Fe $3d$ projected densities of states are used, while freestanding-chain calculations reveal a strain-sensitive LS--HS competition. These results provide a microscopic explanation for isomerization-controlled spin-state switching in a 1D coordination polymer.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.03041",
  "author_total": 8,
  "authors": [
    {
      "name": "Ritam Chakraborty"
    },
    {
      "name": "Hongxiang Xu"
    },
    {
      "name": "Biao Yang"
    },
    {
      "name": "Harshdeep Singh Chhabra"
    },
    {
      "name": "Joachim Reichert"
    },
    {
      "name": "Johannes V. Barth"
    },
    {
      "name": "Anthoula C. Papageorgiou"
    },
    {
      "name": "Shobhana Narasimhan"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0mwpmvrzk78df.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.03041",
  "fulltext_url": null,
  "id": "0mwpmvrzk78df",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.03041",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2504|Magnetism in coordination complexes"
    ]
  ],
  "openalex": "W7208725063",
  "pdf_url": "https://arxiv.org/pdf/2609.03041",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0mwpmvrzk78df.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:31Z",
      "native_id": "2609.03041",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.03041"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substrates",
  "title_text": "Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substrates",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:31Z",
  "url": "https://research.draconitic.com/paper/0mwpmvrzk78df",
  "venue": "arXiv",
  "versions": []
}