{"id":"https://openalex.org/W3011631949","doi":"https://doi.org/10.1134/s0036024420010276","title":"Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1\u20136) with Density Functional Theory","display_name":"Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1\u20136) with Density Functional Theory","publication_year":2020,"publication_date":"2020-01-01","ids":{"openalex":"https://openalex.org/W3011631949","doi":"https://doi.org/10.1134/s0036024420010276","mag":"3011631949"},"language":"en","primary_location":{"id":"doi:10.1134/s0036024420010276","doi":"https://doi.org/10.1134/s0036024420010276","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s0036024420010276","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5049397366","display_name":"Qiying Xia","orcid":"https://orcid.org/0000-0003-1248-0753","observed_orcids":["https://orcid.org/0000-0003-1248-0753"]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qiying Xia","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","School of Chemistry and Chemical Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100942238","display_name":"Dengxue Ma","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Dengxue Ma","raw_affiliation_strings":["School of Materials Science and Engineering, Linyi University, 276005, Linyi, China","School of Materials Science and Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Materials Science and Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034875662","display_name":"Guokui Liu","orcid":"https://orcid.org/0000-0001-7035-8700","observed_orcids":["https://orcid.org/0000-0001-7035-8700"]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guokui Liu","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","School of Chemistry and Chemical Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044332914","display_name":"Cuixia Yao","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cuixia Yao","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","School of Chemistry and Chemical Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059034854","display_name":"Xia Leng","orcid":"https://orcid.org/0000-0002-7640-2263","observed_orcids":["https://orcid.org/0000-0002-7640-2263"]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xia Leng","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","School of Chemistry and Chemical Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100756424","display_name":"Yunzhi Li","orcid":"https://orcid.org/0000-0003-0447-0897","observed_orcids":["https://orcid.org/0000-0003-0447-0897"]},"institutions":[{"id":"https://openalex.org/I15823474","display_name":"Linyi University","ror":"https://ror.org/01knv0402","country_code":"CN","type":"education","lineage":["https://openalex.org/I15823474"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yunzhi Li","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","School of Chemistry and Chemical Engineering, Linyi University, Linyi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, 276005, Linyi, China","institution_ids":["https://openalex.org/I15823474"]},{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Linyi University, Linyi, China","institution_ids":["https://openalex.org/I15823474"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5049397366","https://openalex.org/A5100942238"],"corresponding_institution_ids":["https://openalex.org/I15823474"],"apc_list":null,"apc_paid":null,"fwci":0.0934,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.394105,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":92},"biblio":{"volume":"94","issue":"1","first_page":"134","last_page":"142"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9146000146865845,"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/T10806","display_name":"Energetic Materials and Combustion","score":0.9146000146865845,"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":0.02850000001490116,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.025699999183416367,"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/cluster-structure","display_name":"cluster structure","score":0.5559999942779541},{"id":"https://openalex.org/keywords/cluster-stability","display_name":"cluster stability","score":0.9070000052452087},{"id":"https://openalex.org/keywords/ir-spectrum","display_name":"IR spectrum","score":0.5210000276565552},{"id":"https://openalex.org/keywords/vibration-analysis","display_name":"vibration analysis","score":0.921999990940094},{"id":"https://openalex.org/keywords/binding-energy","display_name":"binding energy","score":0.8159999847412109},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.9190000295639038},{"id":"https://openalex.org/keywords/enthalpy-of-formation","display_name":"enthalpy of formation","score":0.7770000100135803},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.7139999866485596},{"id":"https://openalex.org/keywords/cluster-size-dependence","display_name":"cluster size dependence","score":0.7950000166893005}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.742843508720398},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.7079126834869385},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6415920853614807},{"id":"https://openalex.org/C3017540586","wikidata":"https://www.wikidata.org/wiki/Q612728","display_name":"Cluster size","level":3,"score":0.6076810956001282},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.552267849445343},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.5122348666191101},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.43724146485328674},{"id":"https://openalex.org/C501308230","wikidata":"https://www.wikidata.org/wiki/Q618","display_name":"Boron","level":2,"score":0.4260191321372986},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.37668606638908386},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3737148940563202},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.1905471384525299},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.18241357803344727},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09791946411132812},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07913270592689514},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.07789772748947144},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1134/s0036024420010276","doi":"https://doi.org/10.1134/s0036024420010276","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s0036024420010276","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1536854859","https://openalex.org/W1969108666","https://openalex.org/W1983535794","https://openalex.org/W1990409324","https://openalex.org/W2003068538","https://openalex.org/W2016443145","https://openalex.org/W2023271753","https://openalex.org/W2034616790","https://openalex.org/W2045587803","https://openalex.org/W2061593214","https://openalex.org/W2069858783","https://openalex.org/W2073163292","https://openalex.org/W2129579634","https://openalex.org/W2143981217","https://openalex.org/W2319726860","https://openalex.org/W2336725074","https://openalex.org/W2556158410","https://openalex.org/W2949709217","https://openalex.org/W2950380206","https://openalex.org/W2952045562","https://openalex.org/W2952171142","https://openalex.org/W2952833266","https://openalex.org/W4243222505"],"related_works":["https://openalex.org/W3038411268","https://openalex.org/W2556158410","https://openalex.org/W2752996892","https://openalex.org/W2790913433","https://openalex.org/W2086411527","https://openalex.org/W2381019326","https://openalex.org/W2070840353","https://openalex.org/W1206707117","https://openalex.org/W2885282453","https://openalex.org/W1898117034"],"abstract_inverted_index":{"Abstract":[0],"The":[1,25,46,83,100],"structures,":[2],"stabilities,":[3],"IR":[4,71],"spectrum":[5],"and":[6,31,81,96,105,148],"thermodynamic":[7,111],"properties":[8,112],"of":[9,48,86,102,113,123,150],"small":[10],"asymmetric":[11,151],"clusters":[12,41,52,74,88,114,127],"(CH3ClBN3)n":[13,42,53,75,128],"(n":[14,43,54,76,129],"=":[15,44,55,77,130],"1\u20136)":[16,56,78],"are":[17,79,89,115],"probed":[18],"using":[19],"density":[20],"functional":[21],"theory":[22],"(DFT)":[23],"method.":[24],"results":[26],"indicate":[27],"that":[28],"the":[29,49,70,87,97,110,119,121,124,133,146],"B":[30],"N\u03b1":[32],"atoms":[33],"have":[34],"a":[35],"tendency":[36],"to":[37,118],"bond":[38],"together":[39],"in":[40,60],"2\u20136).":[45],"trend":[47],"structures":[50],"for":[51,73,145],"with":[57],"an":[58],"increase":[59],"cluster":[61,106],"size":[62,107],"n":[63,108],"is":[64,135],"explored.":[65],"Based":[66],"on":[67,109],"vibrational":[68],"analysis,":[69],"spectra":[72],"obtained":[80],"assigned.":[82],"chemical":[84],"stabilities":[85],"corroborated":[90],"from":[91,132],"second":[92],"order":[93],"difference":[94],"energy":[95],"binding":[98],"energies.":[99],"influences":[101],"temperature":[103],"T":[104],"analyzed.":[116],"According":[117],"enthalpies,":[120],"formation":[122],"most":[125],"stable":[126],"2\u20136)":[131],"monomer":[134],"thermodynamically":[136],"favorable":[137],"at":[138],"room":[139],"temperature,":[140],"which":[141],"would":[142],"be":[143],"helpful":[144],"design":[147],"synthesis":[149],"boron":[152],"azides.":[153]},"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2020-03-23T00:00:00"}