{"id":"https://openalex.org/W3085280603","doi":"https://doi.org/10.1039/d0nr04505e","title":"Incorporating charge transfer effects into a metallic empirical potential for accurate structure determination in (ZnMg) N nanoalloys","display_name":"Incorporating charge transfer effects into a metallic empirical potential for accurate structure determination in (ZnMg) N nanoalloys","publication_year":2020,"publication_date":"2020-01-01","ids":{"openalex":"https://openalex.org/W3085280603","doi":"https://doi.org/10.1039/d0nr04505e","mag":"3085280603","pmid":"https://pubmed.ncbi.nlm.nih.gov/33026032"},"language":"en","primary_location":{"id":"doi:10.1039/d0nr04505e","doi":"https://doi.org/10.1039/d0nr04505e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d0nr04505e","pdf_url":null,"source":{"id":"https://openalex.org/S23181512","display_name":"Nanoscale","issn_l":"2040-3364","issn":["2040-3364","2040-3372"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanoscale","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://uvadoc.uva.es/handle/10324/42604","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008337358","display_name":"Pablo \u00c1lvarez\u2010Zapatero","orcid":"https://orcid.org/0000-0001-5501-255X","observed_orcids":["https://orcid.org/0000-0001-5501-255X"]},"institutions":[{"id":"https://openalex.org/I108103353","display_name":"Universidad de Valladolid","ror":"https://ror.org/01fvbaw18","country_code":"ES","type":"education","lineage":["https://openalex.org/I108103353"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Pablo \u00c1lvarez-Zapatero","raw_affiliation_strings":["At\u00f3mica y \u00d3ptica","Departamento de F\u00edsica Te\u00f3rica","Spain","University of Valladolid","Valladolid 47071"],"raw_orcid":"https://orcid.org/0000-0001-5501-255X","affiliations":[{"raw_affiliation_string":"At\u00f3mica y \u00d3ptica","institution_ids":[]},{"raw_affiliation_string":"Departamento de F\u00edsica Te\u00f3rica","institution_ids":[]},{"raw_affiliation_string":"Spain","institution_ids":[]},{"raw_affiliation_string":"University of Valladolid","institution_ids":["https://openalex.org/I108103353"]},{"raw_affiliation_string":"Valladolid 47071","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014989575","display_name":"A. Vega","orcid":"https://orcid.org/0000-0002-8148-5702","observed_orcids":["https://orcid.org/0000-0002-8148-5702"]},"institutions":[{"id":"https://openalex.org/I108103353","display_name":"Universidad de Valladolid","ror":"https://ror.org/01fvbaw18","country_code":"ES","type":"education","lineage":["https://openalex.org/I108103353"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Andr\u00e9s Vega","raw_affiliation_strings":["At\u00f3mica y \u00d3ptica","Departamento de F\u00edsica Te\u00f3rica","Spain","University of Valladolid","Valladolid 47071"],"raw_orcid":"https://orcid.org/0000-0002-8148-5702","affiliations":[{"raw_affiliation_string":"At\u00f3mica y \u00d3ptica","institution_ids":[]},{"raw_affiliation_string":"Departamento de F\u00edsica Te\u00f3rica","institution_ids":[]},{"raw_affiliation_string":"Spain","institution_ids":[]},{"raw_affiliation_string":"University of Valladolid","institution_ids":["https://openalex.org/I108103353"]},{"raw_affiliation_string":"Valladolid 47071","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080123478","display_name":"Andr\u00e9s Aguado","orcid":"https://orcid.org/0000-0001-9125-9808","observed_orcids":["https://orcid.org/0000-0001-9125-9808"]},"institutions":[{"id":"https://openalex.org/I108103353","display_name":"Universidad de Valladolid","ror":"https://ror.org/01fvbaw18","country_code":"ES","type":"education","lineage":["https://openalex.org/I108103353"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Andr\u00e9s Aguado","raw_affiliation_strings":["At\u00f3mica y \u00d3ptica","Departamento de F\u00edsica Te\u00f3rica","Spain","University of Valladolid","Valladolid 47071"],"raw_orcid":"https://orcid.org/0000-0001-9125-9808","affiliations":[{"raw_affiliation_string":"At\u00f3mica y \u00d3ptica","institution_ids":[]},{"raw_affiliation_string":"Departamento de F\u00edsica Te\u00f3rica","institution_ids":[]},{"raw_affiliation_string":"Spain","institution_ids":[]},{"raw_affiliation_string":"University of Valladolid","institution_ids":["https://openalex.org/I108103353"]},{"raw_affiliation_string":"Valladolid 47071","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5080123478"],"corresponding_institution_ids":["https://openalex.org/I108103353"],"apc_list":null,"apc_paid":null,"fwci":0.4088,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.53106519,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"12","issue":"39","first_page":"20432","last_page":"20448"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5321999788284302,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5321999788284302,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.4616999924182892,"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/T10806","display_name":"Energetic Materials and Combustion","score":0.0008999999845400453,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/empirical-interatomic-potentials","display_name":"empirical interatomic potentials","score":0.6759999990463257},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.6740000247955322},{"id":"https://openalex.org/keywords/gupta-potential","display_name":"Gupta potential","score":0.9039999842643738},{"id":"https://openalex.org/keywords/bader-charge","display_name":"Bader charge","score":0.7570000290870667},{"id":"https://openalex.org/keywords/global-minimum-structure","display_name":"global minimum structure","score":0.671999990940094},{"id":"https://openalex.org/keywords/basin-hopping","display_name":"basin hopping","score":0.5630000233650208},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.6169999837875366},{"id":"https://openalex.org/keywords/binding-energy","display_name":"binding energy","score":0.550000011920929},{"id":"https://openalex.org/keywords/corrosion-protective-coatings","display_name":"corrosion protective coatings","score":0.8169999718666077},{"id":"https://openalex.org/keywords/sacrificial-anodes","display_name":"sacrificial anodes","score":0.6970000267028809}],"concepts":[{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.7337573766708374},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.6962302923202515},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6611077785491943},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5305578708648682},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.5020780563354492},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.33320990204811096},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24226847290992737},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.13918370008468628},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1361139714717865},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08523377776145935},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1039/d0nr04505e","doi":"https://doi.org/10.1039/d0nr04505e","is_oa":false,"landing_page_url":"https://doi.org/10.1039/d0nr04505e","pdf_url":null,"source":{"id":"https://openalex.org/S23181512","display_name":"Nanoscale","issn_l":"2040-3364","issn":["2040-3364","2040-3372"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nanoscale","raw_type":"journal-article"},{"id":"pmid:33026032","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33026032","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":"Nanoscale","raw_type":"Journal Article"},{"id":"pmh:oai:uvadoc.uva.es:10324/42604","doi":null,"is_oa":true,"landing_page_url":"http://uvadoc.uva.es/handle/10324/42604","pdf_url":null,"source":{"id":"https://openalex.org/S4306400688","display_name":"University of Valladolid Documentary Repository (University of Valladolid)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I108103353","host_organization_name":"Universidad de Valladolid","host_organization_lineage":["https://openalex.org/I108103353"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:uvadoc.uva.es:10324/42604","doi":null,"is_oa":true,"landing_page_url":"http://uvadoc.uva.es/handle/10324/42604","pdf_url":null,"source":{"id":"https://openalex.org/S4306400688","display_name":"University of Valladolid Documentary Repository (University of Valladolid)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I108103353","host_organization_name":"Universidad de Valladolid","host_organization_lineage":["https://openalex.org/I108103353"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1868792574","display_name":null,"funder_award_id":"PGC2018-093745-B-I00","funder_id":"https://openalex.org/F4320335204","funder_display_name":"Secretar\u00eda de Estado de Investigaci\u00f3n, Desarrollo e Innovaci\u00f3n"},{"id":"https://openalex.org/G2525550880","display_name":null,"funder_award_id":"VA124G18","funder_id":"https://openalex.org/F4320325114","funder_display_name":"Consejer\u00eda de Educaci\u00f3n, Junta de Castilla y Le\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320325114","display_name":"Consejer\u00eda de Educaci\u00f3n, Junta de Castilla y Le\u00f3n","ror":"https://ror.org/02s8dab97"},{"id":"https://openalex.org/F4320335204","display_name":"Secretar\u00eda de Estado de Investigaci\u00f3n, Desarrollo e Innovaci\u00f3n","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1607286065","https://openalex.org/W1968071048","https://openalex.org/W1971179163","https://openalex.org/W1974874084","https://openalex.org/W1977660407","https://openalex.org/W1980807995","https://openalex.org/W1981368803","https://openalex.org/W1986602910","https://openalex.org/W1987921019","https://openalex.org/W1991080693","https://openalex.org/W1995685758","https://openalex.org/W2001193112","https://openalex.org/W2002261888","https://openalex.org/W2008978792","https://openalex.org/W2023121958","https://openalex.org/W2028459232","https://openalex.org/W2029627956","https://openalex.org/W2030582590","https://openalex.org/W2051622977","https://openalex.org/W2055640329","https://openalex.org/W2058762328","https://openalex.org/W2059527620","https://openalex.org/W2062780106","https://openalex.org/W2069842272","https://openalex.org/W2074889196","https://openalex.org/W2076858582","https://openalex.org/W2077181304","https://openalex.org/W2084025149","https://openalex.org/W2096868202","https://openalex.org/W2101958915","https://openalex.org/W2117000100","https://openalex.org/W2144980159","https://openalex.org/W2146357486","https://openalex.org/W2148745926","https://openalex.org/W2158389144","https://openalex.org/W2161383523","https://openalex.org/W2170006871","https://openalex.org/W2316572921","https://openalex.org/W2610923208","https://openalex.org/W2893946772","https://openalex.org/W3105621768"],"related_works":["https://openalex.org/W6885099077","https://openalex.org/W7203738203","https://openalex.org/W2610923208","https://openalex.org/W2058707758","https://openalex.org/W4385617663","https://openalex.org/W1979851755","https://openalex.org/W3209375971","https://openalex.org/W7052611677","https://openalex.org/W4385390295","https://openalex.org/W2079877650"],"abstract_inverted_index":{"We":[0],"report":[1],"the":[2,15,35,58,103,107,111,147,171,181,191,201,216,228,235,251],"results":[3,173],"of":[4,19,23,57,92,113,146,164,183,200,220,238],"a":[5,55,65,73,89,128,137,157,211],"combined":[6],"empirical":[7,43],"potential-density":[8],"functional":[9],"theory":[10],"(EP-DFT)":[11],"study":[12],"to":[13,29,96,156,179,196,242],"assess":[14,180],"global":[16],"minimum":[17],"structures":[18],"free-standing":[20],"zinc-magnesium":[21],"nanoalloys":[22],"equiatomic":[24],"composition":[25],"and":[26,53,80,140,167,170,185,234],"with":[27,48,143],"up":[28],"50":[30],"atoms.":[31],"Within":[32],"this":[33,206],"approach,":[34],"approximate":[36],"potential":[37,44,131],"energy":[38],"surface":[39],"generated":[40],"by":[41],"an":[42,114,122],"is":[45,62,110,141,194,241],"first":[46],"sampled":[47],"unbiased":[49],"basin":[50],"hopping":[51],"simulations,":[52],"then":[54],"selection":[56],"isomers":[59],"so":[60,102],"identified":[61],"re-optimized":[63],"at":[64,250],"first-principles":[66],"DFT":[67,162,172],"level.":[68],"Bader":[69,150],"charges":[70],"calculated":[71],"in":[72,99,106,231],"previous":[74],"work":[75,109],"[A.":[76],"Lebon,":[77],"A.":[78,81],"Aguado":[79],"Vega,":[82],"Corros.":[83],"Sci.,":[84],"2017,":[85],"124,":[86],"35-45]":[87],"revealed":[88],"significant":[90],"transfer":[91],"electrons":[93],"from":[94],"Mg":[95],"Zn":[97],"atoms":[98],"these":[100],"nanoalloys;":[101],"main":[104],"novelty":[105],"present":[108],"development":[112],"improved":[115],"EP,":[116],"termed":[117],"Coulomb-corrected-Gupta":[118,186],"potential,":[119],"which":[120],"incorporates":[121],"explicit":[123],"charge-transfer":[124,192],"correction":[125,135,193,209],"term":[126],"onto":[127],"metallic":[129],"Gupta":[130,184],"description.":[132],"The":[133,152],"Coulomb":[134],"has":[136,210],"many-body":[138],"character":[139],"fed":[142],"parameterized":[144],"values":[145,163],"ab":[148],"initio":[149],"charges.":[151],"potentials":[153],"are":[154,174,225,248],"fitted":[155],"large":[158],"training":[159],"set":[160],"containing":[161],"cluster":[165],"energies":[166,219],"atomic":[168],"forces,":[169],"used":[175,226],"as":[176,227],"benchmark":[177],"data":[178],"performance":[182],"EP":[187],"models.":[188],"Quite":[189],"surprisingly,":[190],"found":[195],"represent":[197],"only":[198],"6%":[199],"nanoalloy":[202],"binding":[203],"energies,":[204],"yet":[205],"quantitatively":[207],"small":[208],"sizable":[212],"beneficial":[213],"effect":[214],"on":[215],"predicted":[217],"relative":[218],"homotops.":[221],"Zn-Mg":[222],"bulk":[223],"alloys":[224],"sacrificial":[229],"material":[230],"corrosion-protective":[232],"coatings,":[233],"long-term":[236],"goal":[237],"our":[239],"research":[240],"disclose":[243],"whether":[244],"those":[245],"corrosion-protected":[246],"capabilities":[247],"enhanced":[249],"nanoscale.":[252]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3}],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2020-09-21T00:00:00"}