{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/the-effect-of-ligands-on-the-size","title":"The effect of ligands on the size distribution of copper nanoclusters: insights from molecular dynamics simulations","arxiv_id":"2402.02568","date":"2024-02-04","proceeding":null,"authors":["Oren Elishav","Ofir Blumer","T. Kyle Vanderlick","Barak Hirshberg"],"abstract":"Controlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesis involves a complex system of solvents, ligands, and copper precursors with intertwining effects on the size of the nanoclusters. We combine molecular dynamics simulations and DFT calculations to provide insight into the nucleation mechanism in the presence of a triphenylphosphite ligand. We identify the crucial role of the strength of the metal-phosphine bond in inhibiting the cluster's growth. We demonstrate computationally several practical routes to fine-tune the bond strength by modifying the side groups of the additive. Our work provides molecular insight into the complex nucleation process of protected copper nanocrystals, which can assist in controlling their size distribution and, eventually, their morphology.","url_abs":"https://arxiv.org/abs/2402.02568v1","url_pdf":"https://arxiv.org/pdf/2402.02568v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"the-effect-of-ligands-on-the-size","repo_url":"https://github.com/oreneli/copper-nucleation","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}