{
  "abstract": "Nonlinear optical (NLO) materials are crucial for the advancement of optoelectronic and photonic technologies because of their capacity to modify light-matter interactions. This paper conducts a thorough density functional theory analysis of the structural, electrical, and nonlinear optical characteristics of both pure and silver-doped gold (Au) clusters. This is the first theoretical investigation of the NLO behavior of this category of Ag-doped Au clusters. Our findings demonstrate that the addition of silver substantially reduces the HOMO-LUMO energy gap, decreasing from 5.65 eV in pure clusters to as low as 2.28 eV, signifying increased electronic polarizability and higher nonlinear optical sensitivity. To clarify the source of this augmentation, we conducted comprehensive investigations of the density of states, frontier molecular orbitals, molecular electrostatic potential, electron density difference, and non-covalent interaction analysis. This indicates significant charge redistribution, enhanced dipole moments, and the emergence of metallic bonding properties after silver doping. The dynamic NLO coefficients are calculated at the usual Nd:YAG laser wavelength of 1064 nm (ω = 0.0428 au). Notably, the first-order hyperpolarizability β (-ω;ω,0) reached 1.65 × 10³ au. for Au₁Ag₄, while the frequency-dependent first hyperpolarizability β (-2ω;ω,ω) peaked at 4.33 × 10⁴ au for Au₃Ag₂. Furthermore, the second hyperpolarizability γ (-2ω;ω,ω,0) attained a remarkable value of 1.68 × 10⁷ au. These findings highlight the exceptional NLO performance of Ag-doped Au clusters and underscore their potential as promising candidates for next-generation photonic and optoelectronic device applications.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Okara 56300 Okara Pakistan riazhussain@uo.edu.pk.",
    "Graduate School of Energy Science and Technology, Chungnam National University Daejeon 34134 Republic of Korea chem.zobia@gmail.com zobia@cnu.ac.kr adnan5750@gmail.com adnan@cnu.ac.kr.",
    "Department of Chemistry, COMSATS University Abbottabad Campus Abbottabad 22060 Pakistan.",
    "Department of Chemistry, Faculty of Science, Research Center for Advanced Materials Science (RCAMS), King Khalid University P.O. Box 960 Abha 61421 Saudi Arabia.",
    "Department of Chemistry, Division of Science and Technology, University of Education College Road Lahore 54770 Pakistan."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Fakhar Hussain",
      "orcid": "0000-0002-0765-1768"
    },
    {
      "affs": [
        0
      ],
      "name": "Riaz Hussain",
      "orcid": "0000-0003-4304-0451"
    },
    {
      "affs": [
        1
      ],
      "name": "Zobia Irshad",
      "orcid": "0000-0002-8130-4414"
    },
    {
      "affs": [
        2
      ],
      "name": "Khurshid Ayub",
      "orcid": "0000-0003-0990-1860"
    },
    {
      "affs": [
        3
      ],
      "name": "Muhammad Imran",
      "orcid": "0000-0003-4072-4997"
    },
    {
      "affs": [
        4
      ],
      "name": "Muhammad Ahmad"
    },
    {
      "affs": [
        1
      ],
      "name": "Muhammad Adnan",
      "orcid": "0000-0001-9224-3824"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/540yx6a1yvq54.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07257g",
  "fulltext_url": "https://europepmc.org/articles/PMC13681259",
  "id": "540yx6a1yvq54",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42903561",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2505|Nanocluster Synthesis and Applications"
    ]
  ],
  "openalex": "W7222999597",
  "pdf_url": "https://europepmc.org/articles/PMC13681259?pdf=render",
  "pmcid": "PMC13681259",
  "pmid": "42903561",
  "published": "2026-10-20",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/540yx6a1yvq54.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:53Z",
      "native_id": "MED:42903561",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42903561"
    },
    {
      "first_seen": "2026-11-07T12:23:35Z",
      "native_id": "PMC13681259",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07257g"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Nanocluster Synthesis and Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Mechanistic insights into silver-doped gold clusters for advanced photonic and nonlinear optical response.",
  "title_text": "Mechanistic insights into silver-doped gold clusters for advanced photonic and nonlinear optical response.",
  "type": "peer-reviewed",
  "updated_at": "2026-11-08T12:21:04Z",
  "url": "https://research.draconitic.com/paper/540yx6a1yvq54",
  "venue": "RSC advances",
  "versions": []
}