{"id":"https://openalex.org/W779854375","doi":"https://doi.org/10.1016/j.jscs.2015.06.006","title":"Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations","display_name":"Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations","publication_year":2015,"publication_date":"2015-07-09","ids":{"openalex":"https://openalex.org/W779854375","doi":"https://doi.org/10.1016/j.jscs.2015.06.006","mag":"779854375"},"language":"en","primary_location":{"id":"doi:10.1016/j.jscs.2015.06.006","doi":"https://doi.org/10.1016/j.jscs.2015.06.006","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jscs.2015.06.006","pdf_url":"https://www.sciencedirect.com/science/article/pii/S1319610315000848/pdf","source":{"id":"https://openalex.org/S77754710","display_name":"Journal of Saudi Chemical Society","issn_l":"1319-6103","issn":["1319-6103","2212-4640"],"is_oa":false,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","poland-100"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Saudi Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://www.sciencedirect.com/science/article/pii/S1319610315000848/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5057633760","display_name":"Alireza Soltani","orcid":"https://orcid.org/0000-0002-4739-636X","observed_orcids":["https://orcid.org/0000-0002-4739-636X"]},"institutions":[{"id":"https://openalex.org/I110525433","display_name":"Islamic Azad University, Tehran","ror":"https://ror.org/01kzn7k21","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433"]},{"id":"https://openalex.org/I4210117791","display_name":"Islamic Azad University of Gorgan","ror":"https://ror.org/02865ms07","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"Alireza Soltani","raw_affiliation_strings":["Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran","institution_ids":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041043478","display_name":"Ahmad Sousaraei","orcid":"https://orcid.org/0000-0002-7064-7841","observed_orcids":["https://orcid.org/0000-0002-7064-7841"]},"institutions":[{"id":"https://openalex.org/I110525433","display_name":"Islamic Azad University, Tehran","ror":"https://ror.org/01kzn7k21","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433"]},{"id":"https://openalex.org/I4210117791","display_name":"Islamic Azad University of Gorgan","ror":"https://ror.org/02865ms07","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Ahmad Sousaraei","raw_affiliation_strings":["Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran","institution_ids":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068421214","display_name":"Mehdi Mirarab","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I110525433","display_name":"Islamic Azad University, Tehran","ror":"https://ror.org/01kzn7k21","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433"]},{"id":"https://openalex.org/I4210117791","display_name":"Islamic Azad University of Gorgan","ror":"https://ror.org/02865ms07","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Mehdi Mirarab","raw_affiliation_strings":["Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran","institution_ids":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085473292","display_name":"Hanzaleh Balakheyli","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I198873322","display_name":"Golestan University","ror":"https://ror.org/046nf9z89","country_code":"IR","type":"education","lineage":["https://openalex.org/I198873322"]},{"id":"https://openalex.org/I4210127922","display_name":"Golestan University of Medical Sciences","ror":"https://ror.org/03mcx2558","country_code":"IR","type":"education","lineage":["https://openalex.org/I4210127922"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Hanzaleh Balakheyli","raw_affiliation_strings":["Joints, Bones and Connective Tissue Research Center, Golestan University of Medical Science, Gorgan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Joints, Bones and Connective Tissue Research Center, Golestan University of Medical Science, Gorgan, Iran","institution_ids":["https://openalex.org/I198873322","https://openalex.org/I4210127922"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5057633760"],"corresponding_institution_ids":["https://openalex.org/I110525433","https://openalex.org/I4210117791"],"apc_list":{"value":2490,"currency":"USD","value_usd":2490},"apc_paid":{"value":2490,"currency":"USD","value_usd":2490},"fwci":0.4802,"has_fulltext":true,"cited_by_count":16,"citation_normalized_percentile":{"value":0.55423508,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":96},"biblio":{"volume":"21","issue":"3","first_page":"270","last_page":"276"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.45260000228881836,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.45260000228881836,"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":0.3935999870300293,"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/T10099","display_name":"GaN-based semiconductor devices and materials","score":0.02419999986886978,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cyanogen-chloride","display_name":"cyanogen chloride","score":0.9490000009536743},{"id":"https://openalex.org/keywords/aluminum-nitride-nanotubes","display_name":"aluminum nitride nanotubes","score":0.878000020980835},{"id":"https://openalex.org/keywords/nanotube-diameter-effects","display_name":"nanotube diameter effects","score":0.7379999756813049},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.875},{"id":"https://openalex.org/keywords/electronic-properties","display_name":"electronic properties","score":0.7509999871253967},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.7540000081062317},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.7649999856948853}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.8160394430160522},{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.790431022644043},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.7267433404922485},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7228584289550781},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6800904273986816},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.5033485293388367},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46959295868873596},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.39748746156692505},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32908886671066284},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2913743257522583},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20953458547592163},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1001465916633606}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.jscs.2015.06.006","doi":"https://doi.org/10.1016/j.jscs.2015.06.006","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jscs.2015.06.006","pdf_url":"https://www.sciencedirect.com/science/article/pii/S1319610315000848/pdf","source":{"id":"https://openalex.org/S77754710","display_name":"Journal of Saudi Chemical Society","issn_l":"1319-6103","issn":["1319-6103","2212-4640"],"is_oa":false,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","poland-100"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Saudi Chemical Society","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:7370ffd79a7c4b009b36befc2fcd5fd0","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/7370ffd79a7c4b009b36befc2fcd5fd0","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Saudi Chemical Society, Vol 21, Iss 3, Pp 270-276 (2017)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.jscs.2015.06.006","doi":"https://doi.org/10.1016/j.jscs.2015.06.006","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jscs.2015.06.006","pdf_url":"https://www.sciencedirect.com/science/article/pii/S1319610315000848/pdf","source":{"id":"https://openalex.org/S77754710","display_name":"Journal of Saudi Chemical Society","issn_l":"1319-6103","issn":["1319-6103","2212-4640"],"is_oa":false,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","poland-100"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Saudi Chemical Society","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W779854375.pdf","grobid_xml":"https://content.openalex.org/works/W779854375.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1533137827","https://openalex.org/W1967369353","https://openalex.org/W1967747500","https://openalex.org/W1981005451","https://openalex.org/W1982319106","https://openalex.org/W1983893166","https://openalex.org/W1994022196","https://openalex.org/W2000850899","https://openalex.org/W2001838245","https://openalex.org/W2016295172","https://openalex.org/W2022950330","https://openalex.org/W2026230969","https://openalex.org/W2030936756","https://openalex.org/W2032592370","https://openalex.org/W2032627947","https://openalex.org/W2038633143","https://openalex.org/W2040235049","https://openalex.org/W2045409349","https://openalex.org/W2048674080","https://openalex.org/W2048955699","https://openalex.org/W2051764106","https://openalex.org/W2053228923","https://openalex.org/W2056564650","https://openalex.org/W2056842314","https://openalex.org/W2058042060","https://openalex.org/W2070335754","https://openalex.org/W2071809104","https://openalex.org/W2072471672","https://openalex.org/W2079087379","https://openalex.org/W2079967368","https://openalex.org/W2080947327","https://openalex.org/W2088869297","https://openalex.org/W2322372514","https://openalex.org/W2331989104"],"related_works":["https://openalex.org/W4311777060","https://openalex.org/W2795835257","https://openalex.org/W4393991662","https://openalex.org/W1983893166","https://openalex.org/W2030936756","https://openalex.org/W1971344676","https://openalex.org/W4417001474","https://openalex.org/W4243728585","https://openalex.org/W2113327365","https://openalex.org/W2065463606"],"abstract_inverted_index":{"Density":[0],"functional":[1],"theory":[2],"(DFT)":[3],"calculations":[4],"are":[5],"used":[6],"to":[7,109],"study":[8],"the":[9,17,43,59,70,76,80,89,101,105,110,113],"influence":[10],"of":[11,22,62,72,93,104,112],"cyanogen":[12],"chloride":[13],"(CNCl)":[14],"adsorption":[15,111],"over":[16,75,95],"geometrical":[18],"and":[19,28,53,82],"electronic":[20,102],"properties":[21,103],"single-walled":[23],"(5,":[24,49],"0),":[25,27,50,52],"(8,":[26,51],"(10,":[29,54],"0)":[30,55],"AlN":[31,56,96],"nanotubes":[32,57,97],"as":[33],"an":[34],"adsorbent":[35],"for":[36],"adsorbate.":[37],"It":[38],"has":[39,84,98],"been":[40,85],"found":[41],"that,":[42],"CNCl":[44,94,114],"can":[45],"be":[46],"adsorbed":[47],"on":[48,88],"with":[58],"energy":[60],"values":[61],"\u22120.645,":[63],"\u22120.493,":[64],"\u22120.470":[65],"eV,":[66],"respectively.":[67],"In":[68],"addition,":[69],"effect":[71],"nanotube":[73,83],"diameter":[74],"charge":[77],"transfer":[78],"between":[79],"molecule":[81],"studied.":[86],"Based":[87],"DOS":[90],"plots,":[91],"interaction":[92],"slightly":[99],"changed":[100],"nanotubes,":[106],"being":[107],"insensitive":[108],"molecule.":[115]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}
