{
  "abstract": "The structural and optical properties of the doubly yttrium-doped boron cluster B$_{18}$Y$_2$ have been systematically investigated using density functional theory calculations. The lowest-energy structure was identified through extensive basin-hopping searches accelerated by a pre-trained MACE machine-learning potential and subsequently refined and validated at the DFT level. The resulting global-minimum structure adopts a double-ring geometry, consisting of two fused B$_9$ rings stabilized by yttrium atoms positioned above and below the boron framework. Vibrational frequency calculations confirm the dynamical stability of the optimized structure, while the calculated infrared and UV--Vis spectra provide characteristic signatures of the Y--B interactions and the electronic structure of the boron framework. These results demonstrate how yttrium doping can stabilize unusual double-ring boron architectures and highlight the effectiveness of machine-learning-assisted basin-hopping searches for exploring the complex potential-energy landscapes of doped boron clusters.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.31533",
  "author_total": 1,
  "authors": [
    {
      "name": "Peter Ludwig Rodríguez-Kessler"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3sbskh3sffnnf.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.31533",
  "fulltext_url": null,
  "id": "3sbskh3sffnnf",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.31533",
  "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",
      "2505|Boron and Carbon Nanomaterials Research"
    ]
  ],
  "openalex": "W7214657324",
  "pdf_url": "https://arxiv.org/pdf/2609.31533",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/3sbskh3sffnnf.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:24:52Z",
      "native_id": "2609.31533",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.31533"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Structural prediction of B$_{18}$Y$_{2}$ cluster: A Machine-Learning-Assisted Basin-Hopping Study",
  "title_text": "Structural prediction of B_18Y_2 cluster: A Machine-Learning-Assisted Basin-Hopping Study",
  "type": "preprint",
  "updated_at": "2026-10-30T12:24:52Z",
  "url": "https://research.draconitic.com/paper/3sbskh3sffnnf",
  "venue": "arXiv",
  "versions": []
}