<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-05338121</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-13T17:55:12+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">“Ultrasmall” ZrO&lt;sub&gt;2&lt;/sub&gt; Nanoparticles: Disentangling Core and Surface Contributions to Structural and Electronic Properties through First-Principles Modeling</title>
            <author role="aut">
              <persName>
                <forename type="first">Ravikant</forename>
                <surname>Kumar</surname>
              </persName>
              <idno type="halauthorid">3360288-0</idno>
              <affiliation ref="#struct-1089379"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Assil</forename>
                <surname>Bouzid</surname>
              </persName>
              <email type="md5">510ed3e2ea68005343106e96268a286b</email>
              <email type="domain">unilim.fr</email>
              <idno type="idhal" notation="string">assil-bouzid</idno>
              <idno type="idhal" notation="numeric">182581</idno>
              <idno type="halauthorid" notation="string">23825-182581</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/C-6167-2017</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-9363-7240</idno>
              <idno type="IDREF">https://www.idref.fr/184090342</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/C-6167-2017</idno>
              <idno type="VIAF">https://viaf.org/viaf/315247265</idno>
              <affiliation ref="#struct-1089379"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Abid</forename>
                <surname>Berghout</surname>
              </persName>
              <email type="md5">226fa8190c966023b69bad659a45c8fe</email>
              <email type="domain">unilim.fr</email>
              <idno type="idhal" notation="string">abid-berghout</idno>
              <idno type="idhal" notation="numeric">183203</idno>
              <idno type="halauthorid" notation="string">40021-183203</idno>
              <idno type="IDREF">https://www.idref.fr/113886837</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-1511-9437</idno>
              <idno type="ISNI">http://isni.org/isni/000000035876089X</idno>
              <idno type="VIAF">https://viaf.org/viaf/210197809</idno>
              <affiliation ref="#struct-1089379"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Philippe</forename>
                <surname>Thomas</surname>
              </persName>
              <email type="md5">9aa2ce8a4b4e4e6e4c11344d93f4f7ef</email>
              <email type="domain">unilim.fr</email>
              <idno type="idhal" notation="string">philthomas</idno>
              <idno type="idhal" notation="numeric">963899</idno>
              <idno type="halauthorid" notation="string">7704-963899</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-8431-8272</idno>
              <idno type="IDREF">https://www.idref.fr/134426827</idno>
              <idno type="VIAF">https://viaf.org/viaf/172557967</idno>
              <affiliation ref="#struct-1089379"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Olivier</forename>
                <surname>Masson</surname>
              </persName>
              <email type="md5">a1b771174099b6885cb132cbfe230212</email>
              <email type="domain">unilim.fr</email>
              <idno type="idhal" notation="string">olivier-masson</idno>
              <idno type="idhal" notation="numeric">183201</idno>
              <idno type="halauthorid" notation="string">38927-183201</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-0036-3859</idno>
              <idno type="IDREF">https://www.idref.fr/117214116</idno>
              <idno type="VIAF">https://viaf.org/viaf/196157518</idno>
              <idno type="ISNI">http://isni.org/isni/000000043140143X</idno>
              <affiliation ref="#struct-1089379"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Assil</forename>
                <surname>Bouzid</surname>
              </persName>
              <email type="md5">510ed3e2ea68005343106e96268a286b</email>
              <email type="domain">unilim.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2025-10-30 08:52:24</date>
              <date type="whenModified">2026-04-03 03:04:52</date>
              <date type="whenReleased">2025-11-03 08:50:38</date>
              <date type="whenProduced">2025-10-13</date>
              <date type="whenEndEmbargoed">2025-10-30</date>
              <ref type="file" target="https://hal.science/hal-05338121v1/document">
                <date notBefore="2025-10-30"/>
              </ref>
              <ref type="file" subtype="greenPublisher" n="1" target="https://hal.science/hal-05338121v1/file/ultrasmall-zro2-nanoparticles-disentangling-core-and-surface-contributions-to-structural-and-electronic-properties.pdf" id="file-5338121-4569983">
                <date notBefore="2025-10-30"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="703461">
                <persName>
                  <forename>Assil</forename>
                  <surname>Bouzid</surname>
                </persName>
                <email type="md5">510ed3e2ea68005343106e96268a286b</email>
                <email type="domain">unilim.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-05338121</idno>
            <idno type="halUri">https://hal.science/hal-05338121</idno>
            <idno type="halBibtex">kumar:hal-05338121</idno>
            <idno type="halRefHtml">&lt;i&gt;ACS Nanoscience Au&lt;/i&gt;, 2025, &lt;a target="_blank" href="https://dx.doi.org/10.1021/acsnanoscienceau.5c00088"&gt;&amp;#x27E8;10.1021/acsnanoscienceau.5c00088&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">ACS Nanoscience Au, 2025, &amp;#x27E8;10.1021/acsnanoscienceau.5c00088&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://creativecommons.org/licenses/by/4.0/">CC BY 4.0 - Attribution<ref corresp="#file-5338121-4569983"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="UNILIM">Université de Limoges</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="SPCTS" corresp="UNILIM">Science des Procédés Céramiques et de Traitements de Surface</idno>
            <idno type="stamp" n="SPCTS-AXE3" corresp="SPCTS">Axe 3 : organisation structurale multiéchelle des matériaux</idno>
            <idno type="stamp" n="GENCI">Publications ayant eu recours aux supercalculateurs du GENCI</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="IRCER" corresp="UNILIM">Institut de Recherche sur les CERamiques</idno>
            <idno type="stamp" n="IRCER-AXE3" corresp="IRCER">IRCER - Axe 3 : organisation structurale multiéchelle des matériaux</idno>
            <idno type="stamp" n="IMPEO" corresp="UNILIM">Institut Matériaux Procédés Environnement Ouvrages</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">“Ultrasmall” ZrO&lt;sub&gt;2&lt;/sub&gt; Nanoparticles: Disentangling Core and Surface Contributions to Structural and Electronic Properties through First-Principles Modeling</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Ravikant</forename>
                    <surname>Kumar</surname>
                  </persName>
                  <idno type="halauthorid">3360288-0</idno>
                  <affiliation ref="#struct-1089379"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Assil</forename>
                    <surname>Bouzid</surname>
                  </persName>
                  <email type="md5">510ed3e2ea68005343106e96268a286b</email>
                  <email type="domain">unilim.fr</email>
                  <idno type="idhal" notation="string">assil-bouzid</idno>
                  <idno type="idhal" notation="numeric">182581</idno>
                  <idno type="halauthorid" notation="string">23825-182581</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/C-6167-2017</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-9363-7240</idno>
                  <idno type="IDREF">https://www.idref.fr/184090342</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/C-6167-2017</idno>
                  <idno type="VIAF">https://viaf.org/viaf/315247265</idno>
                  <affiliation ref="#struct-1089379"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Abid</forename>
                    <surname>Berghout</surname>
                  </persName>
                  <email type="md5">226fa8190c966023b69bad659a45c8fe</email>
                  <email type="domain">unilim.fr</email>
                  <idno type="idhal" notation="string">abid-berghout</idno>
                  <idno type="idhal" notation="numeric">183203</idno>
                  <idno type="halauthorid" notation="string">40021-183203</idno>
                  <idno type="IDREF">https://www.idref.fr/113886837</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-1511-9437</idno>
                  <idno type="ISNI">http://isni.org/isni/000000035876089X</idno>
                  <idno type="VIAF">https://viaf.org/viaf/210197809</idno>
                  <affiliation ref="#struct-1089379"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Philippe</forename>
                    <surname>Thomas</surname>
                  </persName>
                  <email type="md5">9aa2ce8a4b4e4e6e4c11344d93f4f7ef</email>
                  <email type="domain">unilim.fr</email>
                  <idno type="idhal" notation="string">philthomas</idno>
                  <idno type="idhal" notation="numeric">963899</idno>
                  <idno type="halauthorid" notation="string">7704-963899</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-8431-8272</idno>
                  <idno type="IDREF">https://www.idref.fr/134426827</idno>
                  <idno type="VIAF">https://viaf.org/viaf/172557967</idno>
                  <affiliation ref="#struct-1089379"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Olivier</forename>
                    <surname>Masson</surname>
                  </persName>
                  <email type="md5">a1b771174099b6885cb132cbfe230212</email>
                  <email type="domain">unilim.fr</email>
                  <idno type="idhal" notation="string">olivier-masson</idno>
                  <idno type="idhal" notation="numeric">183201</idno>
                  <idno type="halauthorid" notation="string">38927-183201</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-0036-3859</idno>
                  <idno type="IDREF">https://www.idref.fr/117214116</idno>
                  <idno type="VIAF">https://viaf.org/viaf/196157518</idno>
                  <idno type="ISNI">http://isni.org/isni/000000043140143X</idno>
                  <affiliation ref="#struct-1089379"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">182851</idno>
                <idno type="issn">2694-2496</idno>
                <title level="j">ACS Nanoscience Au</title>
                <imprint>
                  <publisher>American Chemical Society (ACS)</publisher>
                  <date type="datePub">2025-10-13</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1021/acsnanoscienceau.5c00088</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">ZrO 2 nanoparticles</term>
                <term xml:lang="en">ZrO 2 polymorphs</term>
                <term xml:lang="en">core-shell structure</term>
                <term xml:lang="en">density functional theory</term>
                <term xml:lang="en">molecular dynamics</term>
                <term xml:lang="en">quantum confinement</term>
                <term xml:lang="en">surface passivation</term>
                <term xml:lang="en">ZrO 2 nanoparticles ZrO 2 polymorphs core-shell structure density functional theory molecular dynamics quantum confinement surface passivation</term>
              </keywords>
              <classCode scheme="halDomain" n="chim">Chemical Sciences</classCode>
              <classCode scheme="halDomain" n="phys">Physics [physics]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>&lt;div&gt;&lt;p&gt;We resort to first-principles molecular dynamics (FPMD) and density functional theory (DFT) calculations at the PBE and PBE0 levels of theory to examine the structure, stability, and electronic properties of zirconia nanoparticles (NPs) with diameters ranging from 0.9 to 2.0 nm. A procedure based on the use of water molecules and an appropriate MD thermal annealing cycle is developed to generate [ZrO 2 ] n models with different sizes (n = 14, 16, 43, 80, and 141) and different surface passivation states. It is shown that the rate of passivation has a significant influence on the NP structure and that NP models corresponding to saturated passivation exhibit the best structural characteristics, featuring close agreement with experimental atomic pair distribution functions (PDFs). It is also found that the Zr-O bond length varies as a function of the position of Zr and O atoms from the core to the surface of NPs, providing a descriptor capable of separating core and surface regions in ZrO 2 NPs. A core-shell structure has been demonstrated for NP models as small as 1.3 nm, while for even smaller NPs, no separation between the core and shell is possible. For the largest NP models, the core atoms show local environments closer to the cubic phase of zirconia, while the local structure of atoms close to the surface shows a large similarity with the monoclinic phase. Finally, the study of electronic properties has shown that ZrO 2 NPs exhibit very moderate quantum confinement effects. Moreover, the evolution of the band gap as a function of size does not correspond well with the d -2 trend expected from the effective mass approximation model. These differences can only be partly attributed to the shell atoms, which induce a slight decrease in the band gap compared to the contribution of the core atoms.&lt;/p&gt;&lt;/div&gt;</p>
            </abstract>
            <particDesc>
              <org type="ir" xml:id="fr-esr-fdr-ir-064">
                <orgName type="acronym">GENCI</orgName>
                <idno type="wikidata">Q3093180</idno>
              </org>
            </particDesc>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="researchteam" xml:id="struct-1089379" status="VALID">
          <idno type="IdRef">223830259</idno>
          <idno type="RNSR">201722934J</idno>
          <orgName>IRCER - Axe 3 : organisation structurale multiéchelle des matériaux</orgName>
          <orgName type="acronym">IRCER-AXE3</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>Centre européen de la Céramique - 12 rue Atlantis 87068 LIMOGES CEDEX 3</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.ircer.fr/recherche/axe3</ref>
          </desc>
          <listRelation>
            <relation active="#struct-1089373" type="direct"/>
            <relation name="UMR7315" active="#struct-341038" type="indirect"/>
            <relation name="UMR7315" active="#struct-441569" type="indirect"/>
            <relation active="#struct-1088921" type="indirect"/>
            <relation active="#struct-5928" type="indirect"/>
          </listRelation>
        </org>
        <org type="laboratory" xml:id="struct-1089373" status="VALID">
          <idno type="IdRef">223830259</idno>
          <idno type="ISNI">0000000404524960</idno>
          <idno type="RNSR">201220198G</idno>
          <idno type="ROR">https://ror.org/044qpwz88</idno>
          <idno type="Wikidata">Q30262390</idno>
          <orgName>Institut de Recherche sur les CERamiques</orgName>
          <orgName type="acronym">IRCER</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>Centre Européen de la Céramique, 12 Rue Atlantis, 87068 LIMOGES CEDEX</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.ircer.fr/</ref>
          </desc>
          <listRelation>
            <relation name="UMR7315" active="#struct-341038" type="direct"/>
            <relation name="UMR7315" active="#struct-441569" type="direct"/>
            <relation active="#struct-1088921" type="direct"/>
            <relation active="#struct-5928" type="indirect"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
        <org type="regrouplaboratory" xml:id="struct-1088921" status="VALID">
          <idno type="IdRef">144784513</idno>
          <orgName>Institut Matériaux Procédés Environnement Ouvrages</orgName>
          <orgName type="acronym">IMPEO</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>Centre Européen de la Céramique12, rue Atlantis, parc d’Ester87068 Limoges Cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.unilim.fr/recherche/laboratoires/ipmeo-actuel/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-5928" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-5928" status="VALID">
          <idno type="IdRef">026403315</idno>
          <idno type="ISNI">0000000121654861</idno>
          <idno type="ROR">https://ror.org/02cp04407</idno>
          <orgName>Université de Limoges</orgName>
          <orgName type="acronym">UNILIM</orgName>
          <date type="start">1968-10-01</date>
          <desc>
            <address>
              <addrLine>33 rue François Mitterrand BP23204 87032 Limoges</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.unilim.fr</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>