{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T14:04:52Z","timestamp":1779545092983,"version":"3.53.1"},"reference-count":41,"publisher":"IOP Publishing","issue":"2","license":[{"start":{"date-parts":[[2018,3,22]],"date-time":"2018-03-22T00:00:00Z","timestamp":1521676800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/iop-standard\/v1"},{"start":{"date-parts":[[2018,3,22]],"date-time":"2018-03-22T00:00:00Z","timestamp":1521676800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100021847","name":"Swiss National Supercomputing Centre","doi-asserted-by":"crossref","award":["s675"],"award-info":[{"award-number":["s675"]}],"id":[{"id":"10.13039\/501100021847","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001711","name":"Swiss National Science Foundation","doi-asserted-by":"crossref","award":["20021_162612"],"award-info":[{"award-number":["20021_162612"]}],"id":[{"id":"10.13039\/501100001711","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["2D Mater."],"published-print":{"date-parts":[[2018,4,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a detailed understanding of the beam-induced events occurring at the atomic scale is necessary. Here, we investigate the response of\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mstyle displaystyle=\"false\">\n                          <mml:mn>1<\/mml:mn>\n                          <mml:msup>\n                            <mml:mi>T<\/mml:mi>\n                            <mml:mo>\u2032<\/mml:mo>\n                          <\/mml:msup>\n                        <\/mml:mstyle>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    -MoS\n                    <jats:sub>2<\/jats:sub>\n                    to the electron irradiation by\n                    <jats:italic>ab initio<\/jats:italic>\n                    molecular dynamics means. Our simulations suggest that an electron beam with energy smaller than 75\u2009keV does not result in any knock-on damage. The displacement threshold energies are different for the two nonequivalent sulfur atoms in\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mstyle displaystyle=\"false\">\n                          <mml:mn>1<\/mml:mn>\n                          <mml:msup>\n                            <mml:mi>T<\/mml:mi>\n                            <mml:mo>\u2032<\/mml:mo>\n                          <\/mml:msup>\n                        <\/mml:mstyle>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    -MoS\n                    <jats:sub>2<\/jats:sub>\n                    and strongly depend on whether the top or bottom chalcogen layer is considered. As a result, a careful tuning of the beam energy can promote the formation of ordered defects in the sample. We further discuss the effect of the electron irradiation in the neighborhood of a defective site, the mobility of the sulfur vacancies created and their tendency to aggregate. Overall, our work provides useful guidelines for the imaging and the defect engineering of\n                    <jats:inline-formula>\n                      <jats:tex-math>\n                        \n                      <\/jats:tex-math>\n                      <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:mstyle displaystyle=\"false\">\n                          <mml:mn>1<\/mml:mn>\n                          <mml:msup>\n                            <mml:mi>T<\/mml:mi>\n                            <mml:mo>\u2032<\/mml:mo>\n                          <\/mml:msup>\n                        <\/mml:mstyle>\n                      <\/mml:math>\n                    <\/jats:inline-formula>\n                    -MoS\n                    <jats:sub>2<\/jats:sub>\n                    using electron microscopy.\n                  <\/jats:p>","DOI":"10.1088\/2053-1583\/aab279","type":"journal-article","created":{"date-parts":[[2018,2,27]],"date-time":"2018-02-27T07:15:22Z","timestamp":1519715722000},"page":"025022","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":17,"title":["Single-layer 1\n                    <i>T<\/i>\n                    \u2032-MoS\n                    <sub>2<\/sub>\n                    under electron irradiation from\n                    <i>ab initio<\/i>\n                    molecular dynamics"],"prefix":"10.1088","volume":"5","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3948-8202","authenticated-orcid":false,"given":"Michele","family":"Pizzochero","sequence":"first","affiliation":[{"name":"Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL)"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7281-3199","authenticated-orcid":false,"given":"Oleg V","family":"Yazyev","sequence":"additional","affiliation":[{"name":"Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL)"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2018,3,22]]},"reference":[{"key":"tdmaab279bib001","doi-asserted-by":"publisher","first-page":"17033","DOI":"10.1038\/natrevmats.2017.33","type":"journal-article","volume":"2","author":"Manzeli","year":"2017","journal-title":"Nat. Rev. Mater."},{"key":"tdmaab279bib002","doi-asserted-by":"publisher","first-page":"263","DOI":"10.1038\/nchem.1589","type":"journal-article","volume":"5","author":"Chhowalla","year":"2013","journal-title":"Nat. Chem."},{"key":"tdmaab279bib003","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.105.136805","type":"journal-article","volume":"105","author":"Mak","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"tdmaab279bib004","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1016\/j.mattod.2014.07.005","type":"journal-article","volume":"18","author":"Yazyev","year":"2015","journal-title":"Mater. Today"},{"key":"tdmaab279bib005","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1038\/nnano.2012.193","type":"journal-article","volume":"7","author":"Wang","year":"2012","journal-title":"Nat. Nanotechnol."},{"key":"tdmaab279bib006","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1038\/nnano.2010.279","type":"journal-article","volume":"6","author":"Radisavljevic","year":"2011","journal-title":"Nat. Nanotechnol."},{"key":"tdmaab279bib007","doi-asserted-by":"publisher","first-page":"6355","DOI":"10.1021\/acsnano.7b02726","type":"journal-article","volume":"11","author":"Chen","year":"2017","journal-title":"ACS Nano"},{"key":"tdmaab279bib008","doi-asserted-by":"publisher","first-page":"9934","DOI":"10.1021\/nn203715c","type":"journal-article","volume":"5","author":"Radisavljevic","year":"2011","journal-title":"ACS Nano"},{"key":"tdmaab279bib009","doi-asserted-by":"publisher","first-page":"4879","DOI":"10.1021\/nn400026u","type":"journal-article","volume":"7","author":"Late","year":"2013","journal-title":"ACS Nano"},{"key":"tdmaab279bib010","doi-asserted-by":"publisher","first-page":"497","DOI":"10.1038\/nnano.2013.100","type":"journal-article","volume":"8","author":"Lopez-Sanchez","year":"2013","journal-title":"Nat. Nanotechnol."},{"key":"tdmaab279bib011","doi-asserted-by":"publisher","first-page":"1344","DOI":"10.1126\/science.1256815","type":"journal-article","volume":"346","author":"Qian","year":"2014","journal-title":"Science"},{"key":"tdmaab279bib012","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/j.elspec.2016.11.005","type":"journal-article","volume":"219","author":"Pulkin","year":"2017","journal-title":"J. Electron Spectrosc. Relat. Phenom."},{"key":"tdmaab279bib013","doi-asserted-by":"publisher","first-page":"683","DOI":"10.1038\/nphys4174","type":"journal-article","volume":"13","author":"Tang","year":"2017","journal-title":"Nat. Phys."},{"key":"tdmaab279bib014","doi-asserted-by":"publisher","first-page":"677","DOI":"10.1038\/nphys4091","type":"journal-article","volume":"13","author":"Fei","year":"2017","journal-title":"Nat. Phys."},{"key":"tdmaab279bib015","doi-asserted-by":"publisher","DOI":"10.1088\/2053-1583\/3\/2\/022002","type":"journal-article","volume":"3","author":"Lin","year":"2016","journal-title":"2D Mater."},{"key":"tdmaab279bib016","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1038\/nmat4465","type":"journal-article","volume":"15","author":"Li","year":"2016","journal-title":"Nat. Mater."},{"key":"tdmaab279bib017","doi-asserted-by":"publisher","first-page":"1097","DOI":"10.1021\/acs.nanolett.5b04331","type":"journal-article","volume":"16","author":"Ye","year":"2016","journal-title":"Nano Lett."},{"key":"tdmaab279bib018","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/j.apsusc.2015.10.235","type":"journal-article","volume":"360","author":"Wang","year":"2016","journal-title":"Appl. Surf. Sci."},{"key":"tdmaab279bib019","doi-asserted-by":"publisher","first-page":"2642","DOI":"10.1038\/ncomms3642","type":"journal-article","volume":"4","author":"Qiu","year":"2013","journal-title":"Nat. Commun."},{"key":"tdmaab279bib020","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.93.041419","type":"journal-article","volume":"93","author":"Pulkin","year":"2016","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib021","doi-asserted-by":"publisher","DOI":"10.1063\/1.4864015","type":"journal-article","volume":"115","author":"Tao","year":"2014","journal-title":"J. Appl. Phys."},{"key":"tdmaab279bib022","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/28\/19\/195301","type":"journal-article","volume":"28","author":"Sivek","year":"2016","journal-title":"J. Phys.: Condens. Matter"},{"key":"tdmaab279bib023","doi-asserted-by":"publisher","first-page":"5419","DOI":"10.1021\/acsnano.6b01673","type":"journal-article","volume":"10","author":"Wang","year":"2016","journal-title":"ACS Nano"},{"key":"tdmaab279bib024","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.109.035503","type":"journal-article","volume":"109","author":"Komsa","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"tdmaab279bib025","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.035301","type":"journal-article","volume":"88","author":"Komsa","year":"2013","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib026","doi-asserted-by":"publisher","DOI":"10.1063\/1.3318261","type":"journal-article","volume":"107","author":"Krasheninnikov","year":"2010","journal-title":"J. Appl. Phys."},{"key":"tdmaab279bib027","doi-asserted-by":"publisher","DOI":"10.1088\/2053-1583\/aa878f","type":"journal-article","volume":"4","author":"Susi","year":"2017","journal-title":"2D Mater."},{"key":"tdmaab279bib028","doi-asserted-by":"publisher","first-page":"667","DOI":"10.1557\/mrs.2017.184","type":"journal-article","volume":"42","author":"Zhao","year":"2017","journal-title":"MRS Bull."},{"key":"tdmaab279bib029","doi-asserted-by":"publisher","first-page":"391","DOI":"10.1038\/nnano.2014.64","type":"journal-article","volume":"9","author":"Lin","year":"2014","journal-title":"Nat. Nanotechnol."},{"key":"tdmaab279bib030","doi-asserted-by":"publisher","first-page":"3788","DOI":"10.1021\/acs.nanolett.6b01186","type":"journal-article","volume":"16","author":"Katagiri","year":"2016","journal-title":"Nano Lett."},{"key":"tdmaab279bib031","doi-asserted-by":"publisher","first-page":"3061","DOI":"10.1021\/acs.jpclett.7b01177","type":"journal-article","volume":"8","author":"Kretschmer","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"tdmaab279bib032","doi-asserted-by":"publisher","first-page":"1181","DOI":"10.1088\/0034-4885\/62\/8\/201","type":"journal-article","volume":"62","author":"Banhart","year":"1999","journal-title":"Rep. Prog. Phys."},{"key":"tdmaab279bib033","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.75.115418","type":"journal-article","volume":"75","author":"Yazyev","year":"2007","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib034","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/j.ultramic.2014.05.004","type":"journal-article","volume":"146","author":"Garcia","year":"2014","journal-title":"Ultramicroscopy"},{"key":"tdmaab279bib035","doi-asserted-by":"publisher","first-page":"897","DOI":"10.1103\/RevModPhys.87.897","type":"journal-article","volume":"87","author":"Jones","year":"2015","journal-title":"Rev. Mod. Phys."},{"key":"tdmaab279bib036","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","type":"journal-article","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"tdmaab279bib037","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","type":"journal-article","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib038","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","type":"journal-article","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib039","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","type":"journal-article","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"tdmaab279bib040","doi-asserted-by":"publisher","first-page":"9901","DOI":"10.1063\/1.1329672","type":"journal-article","volume":"113","author":"Henkelman","year":"2000","journal-title":"J. Chem. Phys."},{"key":"tdmaab279bib041","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.96.245402","type":"journal-article","volume":"96","author":"Pizzochero","year":"2017","journal-title":"Phys. Rev. B"}],"container-title":["2D Materials"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279","content-type":"text\/html","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279","content-type":"text\/html","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T13:09:34Z","timestamp":1779541774000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/aab279"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,3,22]]},"references-count":41,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2018,3,22]]},"published-print":{"date-parts":[[2018,4,1]]}},"URL":"https:\/\/doi.org\/10.1088\/2053-1583\/aab279","relation":{},"ISSN":["2053-1583"],"issn-type":[{"value":"2053-1583","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,3,22]]},"assertion":[{"value":"Single-layer 1\n                      T\n                      \u2032-MoS\n                      2\n                      under electron irradiation from\n                      ab initio\n                      molecular dynamics","name":"article_title","label":"Article Title"},{"value":"2D Materials","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2018 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.","name":"copyright_information","label":"Copyright Information"},{"value":"2018-01-22","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2018-02-27","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2018-03-22","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}