{"id":"https://openalex.org/W2901494163","doi":"https://doi.org/10.1002/jcc.25371","title":"A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1\u20133)","display_name":"A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1\u20133)","publication_year":2018,"publication_date":"2018-11-16","ids":{"openalex":"https://openalex.org/W2901494163","doi":"https://doi.org/10.1002/jcc.25371","mag":"2901494163","pmid":"https://pubmed.ncbi.nlm.nih.gov/30444265"},"language":"en","primary_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.25371","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.25371","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"version":"publishedVersion","is_accepted":true,"is_published":true},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.25371","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074560590","display_name":"Yan Liang","orcid":"https://orcid.org/0000-0002-6368-6471"},"institutions":[{"id":"https://openalex.org/I1327237609","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934","country_code":"CN","type":"government","lineage":["https://openalex.org/I1327237609","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I187400657","display_name":"South China Normal University","ror":"https://ror.org/01kq0pv72","country_code":"CN","type":"education","lineage":["https://openalex.org/I187400657"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Ying Liang","raw_affiliation_string":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China; School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China; These authors contributed equally to this work","raw_affiliation_strings":["Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China","School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China","These authors contributed equally to this work"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005457763","display_name":"Bo Li","orcid":"https://orcid.org/0009-0007-6115-2816"},"institutions":[{"id":"https://openalex.org/I1327237609","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934","country_code":"CN","type":"government","lineage":["https://openalex.org/I1327237609","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I187400657","display_name":"South China Normal University","ror":"https://ror.org/01kq0pv72","country_code":"CN","type":"education","lineage":["https://openalex.org/I187400657"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bo Li","raw_affiliation_string":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China; School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China; These authors contributed equally to this work","raw_affiliation_strings":["Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China","School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China","These authors contributed equally to this work"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048808641","display_name":"Xuan Xu","orcid":"https://orcid.org/0000-0001-5180-7275"},"institutions":[{"id":"https://openalex.org/I1327237609","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934","country_code":"CN","type":"government","lineage":["https://openalex.org/I1327237609","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I187400657","display_name":"South China Normal University","ror":"https://ror.org/01kq0pv72","country_code":"CN","type":"education","lineage":["https://openalex.org/I187400657"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xuan Xu","raw_affiliation_string":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China; School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China","raw_affiliation_strings":["Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China","School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079265106","display_name":"Feng Gu","orcid":"https://orcid.org/0000-0002-8141-6774"},"institutions":[{"id":"https://openalex.org/I1327237609","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934","country_code":"CN","type":"government","lineage":["https://openalex.org/I1327237609","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I187400657","display_name":"South China Normal University","ror":"https://ror.org/01kq0pv72","country_code":"CN","type":"education","lineage":["https://openalex.org/I187400657"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Feng Long Gu","raw_affiliation_string":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China; School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China","raw_affiliation_strings":["Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China","School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China"]},{"author_position":"last","author":{"id":"https://openalex.org/A5002875196","display_name":"Chaoyuan Zhu","orcid":"https://orcid.org/0000-0003-3959-6705"},"institutions":[{"id":"https://openalex.org/I1327237609","display_name":"Ministry of Education of the People's Republic of China","ror":"https://ror.org/01mv9t934","country_code":"CN","type":"government","lineage":["https://openalex.org/I1327237609","https://openalex.org/I4210127390"]},{"id":"https://openalex.org/I187400657","display_name":"South China Normal University","ror":"https://ror.org/01kq0pv72","country_code":"CN","type":"education","lineage":["https://openalex.org/I187400657"]},{"id":"https://openalex.org/I148366613","display_name":"National Yang Ming Chiao Tung University","ror":"https://ror.org/00se2k293","country_code":"TW","type":"education","lineage":["https://openalex.org/I148366613","https://openalex.org/I2802348453"]}],"countries":["CN","TW"],"is_corresponding":true,"raw_author_name":"Chao Yuan Zhu","raw_affiliation_string":"Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu, 30010 Taiwan; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China; School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China","raw_affiliation_strings":["Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University, Hsinchu, 30010 Taiwan","Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, Guangzhou, 510006 People's Republic of China","School of Chemistry & Environment of South China Normal University Guangzhou 510006 People's Republic of China"]}],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5079265106","https://openalex.org/A5002875196"],"corresponding_institution_ids":["https://openalex.org/I1327237609","https://openalex.org/I187400657","https://openalex.org/I1327237609","https://openalex.org/I187400657","https://openalex.org/I148366613"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"has_fulltext":true,"fulltext_origin":"ngrams","cited_by_count":17,"cited_by_percentile_year":{"min":91,"max":92},"biblio":{"volume":"40","issue":"9","first_page":"971","last_page":"979"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T12112","display_name":"Ammonia Synthesis and Electrocatalysis","score":0.9995,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12112","display_name":"Ammonia Synthesis and Electrocatalysis","score":0.9995,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12557","display_name":"Synthesis and Properties of Inorganic Cluster Compounds","score":0.9986,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10913","display_name":"Molecular Electronic Devices and Systems","score":0.9985,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"keyword":"nonlinear optical properties","score":0.4957},{"keyword":"density functional theory study","score":0.4937},{"keyword":"optical properties","score":0.4399},{"keyword":"electron","score":0.2987}],"concepts":[{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.98830175},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.70355964},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6954255},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5619817},{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.5478917},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.51995075},{"id":"https://openalex.org/C62715864","wikidata":"https://www.wikidata.org/wiki/Q19563","display_name":"Alkaline earth metal","level":3,"score":0.5062789},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.4943583},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4121685},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40968776},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.40104163},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3465016},{"id":"https://openalex.org/C113196181","wikidata":"https://www.wikidata.org/wiki/Q485223","display_name":"Analytical Chemistry (journal)","level":2,"score":0.32155383},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.092718184},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","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},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.25371","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.25371","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30444265","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":["National Institutes of Health"],"type":"repository"},"license":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1002/jcc.25371","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.25371","source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"version":"publishedVersion","is_accepted":true,"is_published":true},"sustainable_development_goals":[{"score":0.51,"id":"https://metadata.un.org/sdg/11","display_name":"Sustainable cities and communities"}],"grants":[{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"21273081"},{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"21673085"},{"funder":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province","award_id":"2017A050506048"}],"referenced_works_count":53,"referenced_works":["https://openalex.org/W1600135520","https://openalex.org/W1971275758","https://openalex.org/W1973495273","https://openalex.org/W1975708211","https://openalex.org/W1975879685","https://openalex.org/W1977262742","https://openalex.org/W1980267221","https://openalex.org/W1983060421","https://openalex.org/W1986069739","https://openalex.org/W1988056072","https://openalex.org/W1991647864","https://openalex.org/W2011604784","https://openalex.org/W2014384893","https://openalex.org/W2014738150","https://openalex.org/W2024355976","https://openalex.org/W2026317102","https://openalex.org/W2033990154","https://openalex.org/W2039460342","https://openalex.org/W2039900342","https://openalex.org/W2042539957","https://openalex.org/W2046412723","https://openalex.org/W2047041650","https://openalex.org/W2048505997","https://openalex.org/W2049736146","https://openalex.org/W2061555015","https://openalex.org/W2062852634","https://openalex.org/W2066870295","https://openalex.org/W2067011309","https://openalex.org/W2073938771","https://openalex.org/W2077805528","https://openalex.org/W2093942995","https://openalex.org/W2096354448","https://openalex.org/W2105292729","https://openalex.org/W2109314832","https://openalex.org/W2110809850","https://openalex.org/W2123944306","https://openalex.org/W2132525235","https://openalex.org/W2135034266","https://openalex.org/W2149783806","https://openalex.org/W2257927057","https://openalex.org/W2295374607","https://openalex.org/W2322323405","https://openalex.org/W2332448962","https://openalex.org/W2332704517","https://openalex.org/W2333719796","https://openalex.org/W2335151103","https://openalex.org/W2521695465","https://openalex.org/W2559929950","https://openalex.org/W2588793851","https://openalex.org/W2594121593","https://openalex.org/W2603747856","https://openalex.org/W2744182467","https://openalex.org/W2766939783"],"related_works":["https://openalex.org/W2952269646","https://openalex.org/W4213065403","https://openalex.org/W4287455490","https://openalex.org/W2106242436","https://openalex.org/W2123944306","https://openalex.org/W2260092641","https://openalex.org/W778500997","https://openalex.org/W3200773223","https://openalex.org/W1529765779","https://openalex.org/W1988327328"],"ngrams_url":"https://api.openalex.org/works/W2901494163/ngrams","abstract_inverted_index":{"In":[0],"this":[1],"work,":[2],"we":[3],"investigated":[4],"the":[5,71,130,177,186],"nonlinear":[6],"optical":[7],"(NLO)":[8],"properties":[9],"of":[10,15,38,61,103,109,132],"excess":[11,79],"electron":[12,80,153],"electride":[13,35],"molecules":[14,36],"M[Cu(Ag)@(NH":[16,72],"3":[17,55,73,114,142,148,150],")":[18,74,97,115,124,149,192],"n":[19,26,75],"](M":[20],"=":[21,27],"Be,":[22],"Mg":[23,42],"and":[24,43,50,63,101,118,129,165,174,183],"Ca;":[25],"1\u20133)":[28],"using":[29],"density":[30,154,172],"functional":[31],"theory":[32],"(DFT).":[33],"This":[34],"consist":[37],"an":[39],"alkaline\u2010earth":[40,82,164],"(Be,":[41],"Ca)":[44],"together":[45],"with":[46,200],"transition":[47,166],"metal":[48,83,167],"(Cu":[49],"Ag)":[51],"doped":[52],"in":[53,156],"NH":[54],"cluster.":[56],"The":[57,152],"natural":[58],"population":[59],"analysis":[60],"charge":[62],"their":[64],"highest":[65],"occupied":[66],"molecular":[67],"orbital":[68],"suggests":[69],"that":[70],"]":[76,117],"compound":[77],"has":[78],"like":[81],"form":[84],"double":[85],"cage":[86],"electrides":[87],"molecules,":[88],"which":[89,104],"exhibit":[90],"a":[91,106,198],"large":[92],"static":[93],"first":[94,121,170],"hyperpolarizability":[95,122,171],"(":[96,123],"(electron":[98],"contribution":[99,126,155],"part)":[100,127],"one":[102],"owns":[105],"peak":[107],"value":[108],"216,938":[110],"(a.u.)":[111],"for":[112,140,146],"Be[Ag@(NH":[113,141],"2":[116],"vibrational":[119],"harmonic":[120],"(nuclear":[125],"values":[128,137,160,180,188],"ratio":[131],"/":[133],",":[134],"namely,":[135],"\u03b7":[136],"from":[138,163],"0.02":[139],")]":[143],"to":[144,196],"0.757":[145],"Mg[Ag@(NH":[147],"].":[151],"different":[157],"regions":[158],"on":[159],"mainly":[161],"come":[162],"atoms":[168],"by":[169],"analysis,":[173],"also":[175,194],"explains":[176],"reason":[178],"why":[179],"are":[181,193],"positive":[182],"negative.":[184],"Moreover,":[185],"frequency\u2010dependent":[187],"\u03b2":[189],"(\u22122":[190],"\u03c9,\u03c9,\u03c9":[191],"estimated":[195],"make":[197],"comparison":[199],"experimental":[201],"measures.":[202],"\u00a9":[203],"2018":[204],"Wiley":[205],"Periodicals,":[206],"Inc.":[207]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W2901494163","counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3}],"updated_date":"2024-03-21T16:35:28.267592","created_date":"2018-11-29"}