{"id":"https://openalex.org/W2005608995","doi":"https://doi.org/10.1063/1.1886734","title":"Adsorption and diffusion of Mg, O, and O2 on the MgO(001) flat surface","display_name":"Adsorption and diffusion of Mg, O, and O2 on the MgO(001) flat surface","publication_year":2005,"publication_date":"2005-05-01","ids":{"openalex":"https://openalex.org/W2005608995","doi":"https://doi.org/10.1063/1.1886734","mag":"2005608995","pmid":"https://pubmed.ncbi.nlm.nih.gov/15910060"},"language":"en","primary_location":{"id":"doi:10.1063/1.1886734","doi":"https://doi.org/10.1063/1.1886734","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1886734","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5072295244","display_name":"Gr\u00e9gory Geneste","orcid":"https://orcid.org/0000-0002-1573-4221","observed_orcids":["https://orcid.org/0000-0002-1573-4221"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210135147","display_name":"Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales","ror":"https://ror.org/03kwnqq69","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I196454796","https://openalex.org/I4210098836","https://openalex.org/I4210135147","https://openalex.org/I4405258862"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gr\u00e9gory Geneste","raw_affiliation_strings":["Unit\u00e9 Propre de Recherche Centre National de la Recherche Scientifique (UPR CNRS) Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales, , 29 rue Jeanne Marvig, 31055 Toulouse Cedex 4, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 Propre de Recherche Centre National de la Recherche Scientifique (UPR CNRS) Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales, , 29 rue Jeanne Marvig, 31055 Toulouse Cedex 4, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210135147"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111409699","display_name":"Joseph Morillo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210135147","display_name":"Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales","ror":"https://ror.org/03kwnqq69","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I196454796","https://openalex.org/I4210098836","https://openalex.org/I4210135147","https://openalex.org/I4405258862"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Joseph Morillo","raw_affiliation_strings":["Unit\u00e9 Propre de Recherche Centre National de la Recherche Scientifique (UPR CNRS) Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales, , 29 rue Jeanne Marvig, 31055 Toulouse Cedex 4, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Unit\u00e9 Propre de Recherche Centre National de la Recherche Scientifique (UPR CNRS) Centre d\u2019\u00c9laboration de Mat\u00e9riaux et d\u2019\u00c9tudes Structurales, , 29 rue Jeanne Marvig, 31055 Toulouse Cedex 4, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210135147"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066500850","display_name":"Fabio Finocchi","orcid":"https://orcid.org/0000-0002-7048-5029","observed_orcids":["https://orcid.org/0000-0002-7048-5029"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210136458","display_name":"Institut des NanoSciences de Paris","ror":"https://ror.org/03t2f0a12","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098836","https://openalex.org/I4210136458"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Fabio Finocchi","raw_affiliation_strings":["Institut des Nano-Sciences de Paris (INSP) , Unit\u00e9 Mixte Centre National de la Recherche Scientifique (CNRS), Universit\u00e9s Paris 6 et Paris 7, Campus de Boucicaut, 140 rue de Lourmel, 75015 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut des Nano-Sciences de Paris (INSP) , Unit\u00e9 Mixte Centre National de la Recherche Scientifique (CNRS), Universit\u00e9s Paris 6 et Paris 7, Campus de Boucicaut, 140 rue de Lourmel, 75015 Paris, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210136458"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.278,"has_fulltext":false,"cited_by_count":48,"citation_normalized_percentile":{"value":0.76666397,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"122","issue":"17","first_page":"174707","last_page":"174707"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.21660000085830688,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.21660000085830688,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.15649999678134918,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.11320000141859055,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mgo-001-surface","display_name":"MgO(001) surface","score":0.968999981880188},{"id":"https://openalex.org/keywords/magnesium-adsorption","display_name":"magnesium adsorption","score":0.722000002861023},{"id":"https://openalex.org/keywords/oxygen-adsorption","display_name":"oxygen adsorption","score":0.9020000100135803},{"id":"https://openalex.org/keywords/oxygen-diffusion","display_name":"oxygen diffusion","score":0.5960000157356262},{"id":"https://openalex.org/keywords/oxygen-chemisorption","display_name":"oxygen chemisorption","score":0.8130000233650208},{"id":"https://openalex.org/keywords/peroxide-groups","display_name":"peroxide groups","score":0.6110000014305115},{"id":"https://openalex.org/keywords/spin-polarization","display_name":"spin polarization","score":0.7919999957084656},{"id":"https://openalex.org/keywords/point-defects","display_name":"point defects","score":0.6600000262260437},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.9160000085830688},{"id":"https://openalex.org/keywords/surface-oxidation-kinetics","display_name":"surface oxidation kinetics","score":0.5910000205039978},{"id":"https://openalex.org/keywords/core-level-shifts","display_name":"core-level shifts","score":0.8830000162124634},{"id":"https://openalex.org/keywords/homoepitaxy","display_name":"homoepitaxy","score":0.8270000219345093},{"id":"https://openalex.org/keywords/diffusion-barrier","display_name":"diffusion barrier","score":0.5109999775886536}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.8265441060066223},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.639851450920105},{"id":"https://openalex.org/C15696416","wikidata":"https://www.wikidata.org/wiki/Q3027666","display_name":"Surface diffusion","level":3,"score":0.5427492260932922},{"id":"https://openalex.org/C2781048764","wikidata":"https://www.wikidata.org/wiki/Q107429","display_name":"Peroxide","level":2,"score":0.5280854105949402},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.5203844308853149},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5021400451660156},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5003087520599365},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4717341661453247},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.44286519289016724},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.43873682618141174},{"id":"https://openalex.org/C2778836790","wikidata":"https://www.wikidata.org/wiki/Q5275435","display_name":"Diffusion barrier","level":3,"score":0.42361193895339966},{"id":"https://openalex.org/C164675345","wikidata":"https://www.wikidata.org/wiki/Q898226","display_name":"Crystallographic defect","level":2,"score":0.4185662269592285},{"id":"https://openalex.org/C66882249","wikidata":"https://www.wikidata.org/wiki/Q169336","display_name":"Homogeneous","level":2,"score":0.41739392280578613},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.37623050808906555},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3619178235530853},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32472601532936096},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.31584230065345764},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.17904135584831238},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.17115697264671326},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.09567058086395264},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1063/1.1886734","doi":"https://doi.org/10.1063/1.1886734","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1886734","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:15910060","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15910060","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:HAL:hal-00017224v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-00017224","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Chemical Physics, 2005, 122, pp.174707. &#x27E8;10.1063/1.1886734&#x27E9;","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1963507926","https://openalex.org/W1965502903","https://openalex.org/W1965571863","https://openalex.org/W1969696045","https://openalex.org/W1971966126","https://openalex.org/W1976318476","https://openalex.org/W1977079181","https://openalex.org/W1977569451","https://openalex.org/W1980704400","https://openalex.org/W1981368803","https://openalex.org/W1983155711","https://openalex.org/W1983421851","https://openalex.org/W1986652060","https://openalex.org/W1996517253","https://openalex.org/W2003453152","https://openalex.org/W2004719363","https://openalex.org/W2006650175","https://openalex.org/W2007973767","https://openalex.org/W2014878614","https://openalex.org/W2017860615","https://openalex.org/W2019238151","https://openalex.org/W2022962577","https://openalex.org/W2027064511","https://openalex.org/W2032810288","https://openalex.org/W2035223648","https://openalex.org/W2040977252","https://openalex.org/W2042155693","https://openalex.org/W2043580820","https://openalex.org/W2045596260","https://openalex.org/W2046219440","https://openalex.org/W2046821633","https://openalex.org/W2051469879","https://openalex.org/W2052301829","https://openalex.org/W2053930414","https://openalex.org/W2062922338","https://openalex.org/W2064671408","https://openalex.org/W2064856514","https://openalex.org/W2070796946","https://openalex.org/W2073078506","https://openalex.org/W2073429917","https://openalex.org/W2074147021","https://openalex.org/W2078951082","https://openalex.org/W2079672690","https://openalex.org/W2082580260","https://openalex.org/W2084999168","https://openalex.org/W2085938695","https://openalex.org/W2088380112","https://openalex.org/W2088817434","https://openalex.org/W2107610028","https://openalex.org/W2127437840","https://openalex.org/W2132905138","https://openalex.org/W2136598943","https://openalex.org/W2230728100","https://openalex.org/W2594118034","https://openalex.org/W2950208714"],"related_works":["https://openalex.org/W2062922338","https://openalex.org/W2112565922","https://openalex.org/W1971966126","https://openalex.org/W2517500741","https://openalex.org/W2077996062","https://openalex.org/W1979611721","https://openalex.org/W2008171387","https://openalex.org/W1161394709","https://openalex.org/W2091036346","https://openalex.org/W2099841268"],"abstract_inverted_index":{"A":[0],"thorough":[1],"investigation":[2],"of":[3,8,49,74,139,172,203],"the":[4,50,57,67,75,81,89,96,115,122,127,137,148,157,166,170,179,187,200],"adsorption":[5,159],"and":[6,11,31,69,144,189,193,196],"diffusion":[7,48,194],"Mg,":[9],"O,":[10],"O(2)":[12,90,134],"on":[13,101,121,175],"MgO(001)":[14],"terraces":[15],"is":[16,53,85,136],"performed":[17],"by":[18,56],"first-principles":[19],"calculations.":[20],"The":[21,47,72,151],"single":[22],"Mg":[23,111,145,188],"adatom":[24,52],"weakly":[25],"binds":[26,40],"to":[27,41,80,95,185],"surface":[28,42,102,191],"oxygens,":[29,43],"diffuses,":[30],"evaporates":[32],"easily":[33],"at":[34],"room":[35],"temperatures.":[36],"Atomic":[37],"O":[38,51,108,153,190],"strongly":[39,54],"forming":[44,113],"peroxide":[45,173],"groups.":[46],"influenced":[55],"spin":[58,83],"polarization,":[59],"since":[60],"energy":[61,181],"barriers":[62,182],"are":[63,183,205],"significantly":[64],"different":[65],"for":[66,156,199],"singlet":[68],"triplet":[70],"states.":[71],"crossing":[73],"two":[76],"Born-Oppenheimer":[77],"surfaces":[78],"corresponding":[79],"distinct":[82],"states":[84],"also":[86],"analyzed.":[87],"Although":[88],"molecule":[91],"does":[92],"not":[93],"stick":[94],"perfect":[97],"surface,":[98],"it":[99],"chemisorbs":[100],"nonstoichiometric":[103],"point":[104,140],"defects":[105,141],"such":[106],"as":[107],"vacancies":[109,143],"or":[110],"adatoms,":[112],"in":[114,132,147],"latter":[116],"case":[117],"new":[118],"chemical":[119],"species":[120],"surface.":[123,150],"We":[124],"show":[125],"that":[126],"oxidation":[128],"rate":[129],"limiting":[130],"factor":[131],"an":[133],"atmosphere":[135],"concentration":[138],"(O":[142],"adatoms)":[146],"growing":[149,176],"simulated":[152],"core-level":[154],"shifts":[155],"various":[158],"configurations":[160],"enable":[161],"a":[162],"meaningful":[163],"comparison":[164],"with":[165],"measured":[167],"values,":[168],"suggesting":[169],"presence":[171],"ions":[174],"surfaces.":[177],"Finally,":[178],"computed":[180],"used":[184],"estimate":[186],"lifetimes":[192],"lengths,":[195],"some":[197],"implications":[198],"homoepitaxial":[201],"growth":[202],"MgO":[204],"discussed.":[206]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
