{"id":"https://openalex.org/W4294816613","doi":"https://doi.org/10.15446/mo.n65.99010","title":"A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE","display_name":"A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE","publication_year":2022,"publication_date":"2022-07-05","ids":{"openalex":"https://openalex.org/W4294816613","doi":"https://doi.org/10.15446/mo.n65.99010"},"language":"en","primary_location":{"id":"doi:10.15446/mo.n65.99010","doi":"https://doi.org/10.15446/mo.n65.99010","is_oa":true,"landing_page_url":"https://doi.org/10.15446/mo.n65.99010","pdf_url":null,"source":{"id":"https://openalex.org/S4210190374","display_name":"MOMENTO","issn_l":"0121-4470","issn":["0121-4470","2500-8013"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","publindex-a2","russia-white-list-4"],"host_organization":"https://openalex.org/P4310318911","host_organization_name":"National University of Colombia","host_organization_lineage":["https://openalex.org/P4310318911"],"host_organization_lineage_names":["National University of Colombia"],"type":"journal"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"MOMENTO","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.15446/mo.n65.99010","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010628417","display_name":"Zaid Husham Al-Sawaff","orcid":"https://orcid.org/0000-0001-8789-4905","observed_orcids":["https://orcid.org/0000-0001-8789-4905"]},"institutions":[{"id":"https://openalex.org/I4210143651","display_name":"Northern Technical University","ror":"https://ror.org/03ytenv10","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4210143651"]},{"id":"https://openalex.org/I98905743","display_name":"Kastamonu University","ror":"https://ror.org/015scty35","country_code":"TR","type":"education","lineage":["https://openalex.org/I98905743"]}],"countries":["IQ","TR"],"is_corresponding":false,"raw_author_name":"Zaid H. Al-Sawaff","raw_affiliation_strings":["Material Science & Engineering Dept., Faculty of Engineering and Architecture, Kastamonu University, Turkey. Medical Instrumentation Technology, Technical Engineering College, Northern Technical University, Mosul"],"raw_orcid":"https://orcid.org/0000-0001-8789-4905","affiliations":[{"raw_affiliation_string":"Material Science & Engineering Dept., Faculty of Engineering and Architecture, Kastamonu University, Turkey. Medical Instrumentation Technology, Technical Engineering College, Northern Technical University, Mosul","institution_ids":["https://openalex.org/I4210143651","https://openalex.org/I98905743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002931925","display_name":"Serap \u015eent\u00fcrk Dalgi\u00e7","orcid":"https://orcid.org/0000-0003-2541-9214","observed_orcids":["https://orcid.org/0000-0003-2541-9214"]},"institutions":[{"id":"https://openalex.org/I12387023","display_name":"Trakya University","ror":"https://ror.org/00xa0xn82","country_code":"TR","type":"education","lineage":["https://openalex.org/I12387023"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Serap Senturk Dalgic","raw_affiliation_strings":["Department of Physics, Faculty of Science, Trakya University, 22030, Edirne"],"raw_orcid":"https://orcid.org/0000-0003-2541-9214","affiliations":[{"raw_affiliation_string":"Department of Physics, Faculty of Science, Trakya University, 22030, Edirne","institution_ids":["https://openalex.org/I12387023"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001040550","display_name":"Fatma Kandemirl\u0131","orcid":"https://orcid.org/0000-0001-6097-2184","observed_orcids":["https://orcid.org/0000-0001-6097-2184"]},"institutions":[{"id":"https://openalex.org/I98905743","display_name":"Kastamonu University","ror":"https://ror.org/015scty35","country_code":"TR","type":"education","lineage":["https://openalex.org/I98905743"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Fatma Kandemirli","raw_affiliation_strings":["Biomedical Engineering Department, Faculty of Engineering & Architecture, Kastamonu University, Kastamonu"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomedical Engineering Department, Faculty of Engineering & Architecture, Kastamonu University, Kastamonu","institution_ids":["https://openalex.org/I98905743"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.3242,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.3953937,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":null,"issue":"65","first_page":"1","last_page":"24"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12627","display_name":"Graphene and Nanomaterials Applications","score":0.3292999863624573,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12627","display_name":"Graphene and Nanomaterials Applications","score":0.3292999863624573,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.2766000032424927,"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":0.07810000330209732,"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/pharmaceutical-adsorption","display_name":"drug adsorption","score":0.8140000104904175},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.8339999914169312},{"id":"https://openalex.org/keywords/adsorption-sites","display_name":"adsorption sites","score":0.7160000205039978},{"id":"https://openalex.org/keywords/drug-carriers","display_name":"drug carriers","score":0.3330000042915344},{"id":"https://openalex.org/keywords/qtaim","display_name":"QTAIM","score":0.49300000071525574},{"id":"https://openalex.org/keywords/reduced-density-gradient-analysis","display_name":"reduced density gradient analysis","score":0.9190000295639038},{"id":"https://openalex.org/keywords/molecular-orbital-analysis","display_name":"molecular orbital analysis","score":0.7820000052452087},{"id":"https://openalex.org/keywords/quantum-chemical-descriptors","display_name":"quantum chemical descriptors","score":0.5379999876022339}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.778620719909668},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.763663649559021},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7612167596817017},{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.5937666296958923},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5345138311386108},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5046175718307495},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.45577195286750793},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4509560167789459},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.439840167760849},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.40316635370254517},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.38036733865737915},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3168015480041504},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.21066418290138245},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.15446/mo.n65.99010","doi":"https://doi.org/10.15446/mo.n65.99010","is_oa":true,"landing_page_url":"https://doi.org/10.15446/mo.n65.99010","pdf_url":null,"source":{"id":"https://openalex.org/S4210190374","display_name":"MOMENTO","issn_l":"0121-4470","issn":["0121-4470","2500-8013"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","publindex-a2","russia-white-list-4"],"host_organization":"https://openalex.org/P4310318911","host_organization_name":"National University of Colombia","host_organization_lineage":["https://openalex.org/P4310318911"],"host_organization_lineage_names":["National University of Colombia"],"type":"journal"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"MOMENTO","raw_type":"journal-article"},{"id":"pmh:oai:ojs.unal.edu.co:article/99010","doi":null,"is_oa":true,"landing_page_url":"https://revistas.unal.edu.co/index.php/momento/article/view/99010","pdf_url":null,"source":{"id":"https://openalex.org/S4210190374","display_name":"MOMENTO","issn_l":"0121-4470","issn":["0121-4470","2500-8013"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","publindex-a2","russia-white-list-4"],"host_organization":"https://openalex.org/P4310318911","host_organization_name":"National University of Colombia","host_organization_lineage":["https://openalex.org/P4310318911"],"host_organization_lineage_names":["National University of Colombia"],"type":"journal"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"0121-4470","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:www.revistas.unal.edu.co:article/99010","doi":null,"is_oa":true,"landing_page_url":"https://revistas.unal.edu.co/index.php/momento/article/view/99010","pdf_url":"https://revistas.unal.edu.co/index.php/momento/article/download/99010/83865","source":{"id":"https://openalex.org/S4377196295","display_name":"Magazine Portal Bibliotech Digital (Universidad Nacional de Colombia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I36243813","host_organization_name":"Universidad Nacional de Colombia","host_organization_lineage":["https://openalex.org/I36243813"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"0121-4470","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:dialnet.unirioja.es:ART0001859967","doi":null,"is_oa":true,"landing_page_url":"https://dialnet.unirioja.es/servlet/oaiart?codigo=10835979","pdf_url":"https://dialnet.unirioja.es/descarga/articulo/10835979.pdf","source":{"id":"https://openalex.org/S4306401293","display_name":"Dialnet (Universidad de la Rioja)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I168974976","host_organization_name":"Universidad de La Rioja","host_organization_lineage":["https://openalex.org/I168974976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Momento Revista de F\u00edsica, ISSN 0121-4470, N\u00ba. 65, 2022, pags. 1-24","raw_type":"text (article)"},{"id":"pmh:oai:acikerisim.trakya.edu.tr:20.500.14551/19209","doi":null,"is_oa":false,"landing_page_url":"https://doi.org/10.15446/mo.n64.99010","pdf_url":null,"source":{"id":"https://openalex.org/S4306401406","display_name":"Trakya University's Institutional Open Access System (Trakya University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I12387023","host_organization_name":"Trakya University","host_organization_lineage":["https://openalex.org/I12387023"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"doi:10.15446/mo.n65.99010","doi":"https://doi.org/10.15446/mo.n65.99010","is_oa":true,"landing_page_url":"https://doi.org/10.15446/mo.n65.99010","pdf_url":null,"source":{"id":"https://openalex.org/S4210190374","display_name":"MOMENTO","issn_l":"0121-4470","issn":["0121-4470","2500-8013"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","publindex-a2","russia-white-list-4"],"host_organization":"https://openalex.org/P4310318911","host_organization_name":"National University of Colombia","host_organization_lineage":["https://openalex.org/P4310318911"],"host_organization_lineage_names":["National University of Colombia"],"type":"journal"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"MOMENTO","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5683000087738037,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4294816613.pdf","grobid_xml":"https://content.openalex.org/works/W4294816613.grobid-xml"},"referenced_works_count":31,"referenced_works":["https://openalex.org/W1966518014","https://openalex.org/W1974075455","https://openalex.org/W1985184665","https://openalex.org/W1996697333","https://openalex.org/W1997588567","https://openalex.org/W1999319258","https://openalex.org/W2045785876","https://openalex.org/W2046229956","https://openalex.org/W2075148335","https://openalex.org/W2098094256","https://openalex.org/W2124508569","https://openalex.org/W2132525235","https://openalex.org/W2145345543","https://openalex.org/W2146161411","https://openalex.org/W2307168155","https://openalex.org/W2530194892","https://openalex.org/W2558054977","https://openalex.org/W2601645896","https://openalex.org/W2739816760","https://openalex.org/W2788877707","https://openalex.org/W2888832252","https://openalex.org/W2891549919","https://openalex.org/W2901490169","https://openalex.org/W2963098903","https://openalex.org/W2969694710","https://openalex.org/W3030426719","https://openalex.org/W3037019060","https://openalex.org/W3133918481","https://openalex.org/W3167705681","https://openalex.org/W3202323675","https://openalex.org/W4249686103"],"related_works":["https://openalex.org/W3207670306","https://openalex.org/W3202323675","https://openalex.org/W2604974516","https://openalex.org/W6977167429","https://openalex.org/W3089033547","https://openalex.org/W4200217654","https://openalex.org/W4403118668","https://openalex.org/W7215086466","https://openalex.org/W7119050221","https://openalex.org/W4389965483"],"abstract_inverted_index":{"This":[0],"study":[1],"aims":[2],"to":[3,12],"investigate":[4],"the":[5,16,33,36,45,51,73,89,92,121,128,148,155,169,200,205,211,221],"capability":[6],"of":[7,35,58,75,91,98,145,171,186,231],"Silicon-Doped":[8],"Carbon":[9],"Nanotube":[10],"(Si-CNT)":[11],"detect":[13],"and":[14,55,84,108,125,143,163,196,207,214,226],"adsorb":[15],"BMSF-BENZ":[17,30,76,146,172,212],"((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl)phenyl]methyl}-2-[4-":[18],"(propane-2-))yl)phenyl]-1H-1,3-benzothiazole)":[19],"molecular.":[20],"For":[21],"this":[22,180],"purpose,":[23],"we":[24,67],"considered":[25,40],"different":[26],"configurations":[27,41],"for":[28,64,72,139,154,179],"adsorbing":[29],"drugs":[31],"on":[32,88],"surface":[34,90],"Si-CNT":[37,156,174,215],"nanotube.":[38,157],"All":[39],"are":[42,189],"optimized":[43,62],"using":[44],"density":[46,104],"functional":[47],"theory":[48,97],"(DFT)":[49],"at":[50],"6-31G\u2217\u2217":[52],"basis":[53],"set":[54],"B3LYP-B97D":[56],"level":[57],"theory.":[59],"Then":[60],"from":[61,127,134,147],"structures,":[63],"each":[65],"nanoparticle,":[66],"selected":[68,93],"seven":[69],"stable":[70],"locations":[71,137],"adsorption":[74,144,159],"in":[77,100,199],"(Br,":[78],"N8,":[79],"N9,":[80],"N58,":[81],"O35,":[82],"O41":[83],"S)":[85],"active":[86],"atoms":[87,99],"nanoparticle.":[94],"The":[95,116,158],"quantum":[96,222],"molecules":[101],"(QTAIM),":[102],"reduced":[103],"gradient":[105],"(RDG)":[106],"analysis,":[107],"molecular":[109,224],"orbital":[110],"(MO)":[111],"analysis":[112],"were":[113],"also":[114],"established.":[115],"calculated":[117],"results":[118,166],"indicate":[119],"that":[120,168],"distance":[122],"between":[123,210],"nanotube":[124],"drug":[126,181,213],"N8":[129,149],"site":[130,150],"is":[131,151,175],"lower":[132],"than":[133],"all":[135,140,232],"other":[136],"sites":[138],"investigated":[141],"complexes,":[142],"more":[152],"favorable":[153],"energy,":[160],"hardness,":[161],"softness,":[162],"fermi":[164],"energy":[165,184],"reveal":[167],"interaction":[170,209],"with":[173],"a":[176],"promising":[177],"adsorbent":[178],"as":[182],"Adsorption":[183],"Eads":[185],"BMSF-BENZ/Si-CNT":[187],"complexes":[188],"(-13.08,":[190],"-43.50,":[191],"-17.90,":[192],"-31.29,":[193],"-25.57,":[194],"-16.56,":[195],"-28.05)":[197],"kcal/mol":[198],"gas":[201],"phase.":[202],"As":[203],"well,":[204],"appropriate":[206],"spontaneous":[208],"nanoparticle":[216],"was":[217],"confirmed":[218],"by":[219],"investigating":[220],"chemical":[223],"descriptors":[225],"solvation":[227],"Gibbs":[228],"free":[229],"energies":[230],"atoms.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":1}],"updated_date":"2026-11-13T13:42:25.865203","created_date":"2022-09-06T00:00:00"}