{"id":"https://openalex.org/W4416093280","doi":"https://doi.org/10.3390/computation13110265","title":"Digging SiC Semiconductor Efficiency for Trapping Main Group Metals in Cell Batteries: Application of Computational Chemistry by Mastering the Density Functional Theory Study","display_name":"Digging SiC Semiconductor Efficiency for Trapping Main Group Metals in Cell Batteries: Application of Computational Chemistry by Mastering the Density Functional Theory Study","publication_year":2025,"publication_date":"2025-11-08","ids":{"openalex":"https://openalex.org/W4416093280","doi":"https://doi.org/10.3390/computation13110265"},"language":"en","primary_location":{"id":"doi:10.3390/computation13110265","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation13110265","pdf_url":"https://www.mdpi.com/2079-3197/13/11/265/pdf?version=1762593623","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/13/11/265/pdf?version=1762593623","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011324707","display_name":"Fatemeh Mollaamin","orcid":"https://orcid.org/0000-0002-6896-336X"},"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":true,"raw_author_name":"Fatemeh Mollaamin","raw_affiliation_strings":["Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu 37150, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-6896-336X","affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu 37150, Turkey","institution_ids":["https://openalex.org/I98905743"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018422073","display_name":"Majid Monajjemi","orcid":"https://orcid.org/0000-0002-6665-837X"},"institutions":[{"id":"https://openalex.org/I136830121","display_name":"Islamic Azad University South Tehran Branch","ror":"https://ror.org/02xc21a77","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I136830121"]},{"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":["IR","TR"],"is_corresponding":false,"raw_author_name":"Majid Monajjemi","raw_affiliation_strings":["Department of Biology, Faculty of Science, Kastamonu University, Kastamonu 37100, Turkey","Department of Chemical Engineering, CTC, Islamic Azad University, Tehran 1496969191, Iran"],"raw_orcid":"https://orcid.org/0000-0002-6665-837X","affiliations":[{"raw_affiliation_string":"Department of Biology, Faculty of Science, Kastamonu University, Kastamonu 37100, Turkey","institution_ids":["https://openalex.org/I98905743"]},{"raw_affiliation_string":"Department of Chemical Engineering, CTC, Islamic Azad University, Tehran 1496969191, Iran","institution_ids":["https://openalex.org/I136830121"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5011324707"],"corresponding_institution_ids":["https://openalex.org/I98905743"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.2458575,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"13","issue":"11","first_page":"265","last_page":"265"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.22579999268054962,"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":0.22579999268054962,"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/T10018","display_name":"Advancements in Battery Materials","score":0.08889999985694885,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.04010000079870224,"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/density-functional-theory","display_name":"Density functional theory","score":0.7519000172615051},{"id":"https://openalex.org/keywords/nanoclusters","display_name":"Nanoclusters","score":0.6759999990463257},{"id":"https://openalex.org/keywords/anode","display_name":"Anode","score":0.5753999948501587},{"id":"https://openalex.org/keywords/lithium","display_name":"Lithium (medication)","score":0.4959999918937683},{"id":"https://openalex.org/keywords/semiconductor","display_name":"Semiconductor","score":0.4535999894142151},{"id":"https://openalex.org/keywords/beryllium","display_name":"Beryllium","score":0.43540000915527344},{"id":"https://openalex.org/keywords/battery","display_name":"Battery (electricity)","score":0.4345000088214874},{"id":"https://openalex.org/keywords/silicon","display_name":"Silicon","score":0.42750000953674316},{"id":"https://openalex.org/keywords/charge-density","display_name":"Charge density","score":0.4219000041484833}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7519000172615051},{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.6759999990463257},{"id":"https://openalex.org/C89395315","wikidata":"https://www.wikidata.org/wiki/Q181232","display_name":"Anode","level":3,"score":0.5753999948501587},{"id":"https://openalex.org/C2778541603","wikidata":"https://www.wikidata.org/wiki/Q152763","display_name":"Lithium (medication)","level":2,"score":0.4959999918937683},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46779999136924744},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.4535999894142151},{"id":"https://openalex.org/C506630978","wikidata":"https://www.wikidata.org/wiki/Q569","display_name":"Beryllium","level":2,"score":0.43540000915527344},{"id":"https://openalex.org/C555008776","wikidata":"https://www.wikidata.org/wiki/Q267298","display_name":"Battery (electricity)","level":3,"score":0.4345000088214874},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.42750000953674316},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.4219000041484833},{"id":"https://openalex.org/C543218039","wikidata":"https://www.wikidata.org/wiki/Q660","display_name":"Magnesium","level":2,"score":0.4171999990940094},{"id":"https://openalex.org/C2777924906","wikidata":"https://www.wikidata.org/wiki/Q34168","display_name":"Trapping","level":2,"score":0.4097999930381775},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.38749998807907104},{"id":"https://openalex.org/C501308230","wikidata":"https://www.wikidata.org/wiki/Q618","display_name":"Boron","level":2,"score":0.38429999351501465},{"id":"https://openalex.org/C550372918","wikidata":"https://www.wikidata.org/wiki/Q861","display_name":"Gallium","level":2,"score":0.383899986743927},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.3644999861717224},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.361299991607666},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.34940001368522644},{"id":"https://openalex.org/C73916439","wikidata":"https://www.wikidata.org/wiki/Q837718","display_name":"Energy storage","level":3,"score":0.3449000120162964},{"id":"https://openalex.org/C513153333","wikidata":"https://www.wikidata.org/wiki/Q663","display_name":"Aluminium","level":2,"score":0.3425999879837036},{"id":"https://openalex.org/C2780722187","wikidata":"https://www.wikidata.org/wiki/Q412356","display_name":"Silicon carbide","level":2,"score":0.3361999988555908},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3353999853134155},{"id":"https://openalex.org/C54281723","wikidata":"https://www.wikidata.org/wiki/Q428830","display_name":"Main group element","level":4,"score":0.30809998512268066},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.30320000648498535},{"id":"https://openalex.org/C68044625","wikidata":"https://www.wikidata.org/wiki/Q1203442","display_name":"Hydrogen storage","level":3,"score":0.29580000042915344},{"id":"https://openalex.org/C2778794521","wikidata":"https://www.wikidata.org/wiki/Q417399","display_name":"Boron carbide","level":2,"score":0.2687999904155731},{"id":"https://openalex.org/C2777873371","wikidata":"https://www.wikidata.org/wiki/Q865952","display_name":"Diglyme","level":3,"score":0.2599000036716461},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.2549999952316284},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.2549999952316284},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.2522999942302704}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.3390/computation13110265","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation13110265","pdf_url":"https://www.mdpi.com/2079-3197/13/11/265/pdf?version=1762593623","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:9d157027784a4d60b1e01d2bfde7f8c1","is_oa":true,"landing_page_url":"https://doaj.org/article/9d157027784a4d60b1e01d2bfde7f8c1","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 13, Iss 11, p 265 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/computation13110265","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation13110265","pdf_url":"https://www.mdpi.com/2079-3197/13/11/265/pdf?version=1762593623","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4416093280.pdf","grobid_xml":"https://content.openalex.org/works/W4416093280.grobid-xml"},"referenced_works_count":41,"referenced_works":["https://openalex.org/W1990437495","https://openalex.org/W2022085321","https://openalex.org/W2023271753","https://openalex.org/W2092157292","https://openalex.org/W2094343360","https://openalex.org/W2132525235","https://openalex.org/W2143981217","https://openalex.org/W2145394300","https://openalex.org/W2230728100","https://openalex.org/W2335548734","https://openalex.org/W2544985100","https://openalex.org/W2944921569","https://openalex.org/W3081744711","https://openalex.org/W3085483336","https://openalex.org/W3088763420","https://openalex.org/W3127007396","https://openalex.org/W3134932327","https://openalex.org/W4205822828","https://openalex.org/W4280609737","https://openalex.org/W4283399801","https://openalex.org/W4293253077","https://openalex.org/W4304784519","https://openalex.org/W4319982333","https://openalex.org/W4380193223","https://openalex.org/W4385390295","https://openalex.org/W4386098487","https://openalex.org/W4386608071","https://openalex.org/W4387822804","https://openalex.org/W4390815720","https://openalex.org/W4392878147","https://openalex.org/W4393607185","https://openalex.org/W4396907331","https://openalex.org/W4401587640","https://openalex.org/W4401916766","https://openalex.org/W4404305556","https://openalex.org/W4404527032","https://openalex.org/W4405758149","https://openalex.org/W4408828821","https://openalex.org/W4411339460","https://openalex.org/W4413022547","https://openalex.org/W4415819757"],"related_works":[],"abstract_inverted_index":{"In":[0],"this":[1],"research":[2],"article,":[3],"a":[4],"silicon":[5],"carbide":[6],"(SiC)":[7],"nanocluster":[8],"has":[9],"been":[10],"designed":[11],"and":[12,33,48,64,86,102,114,138,156,163],"characterized":[13],"as":[14,127],"an":[15],"anode":[16],"electrode":[17],"for":[18,91,159],"lithium":[19],"(Li),":[20],"sodium":[21],"(Na),":[22],"potassium":[23],"(K),":[24],"beryllium":[25],"(Be),":[26],"magnesium":[27],"(Mg),":[28],"boron":[29],"(B),":[30],"aluminum":[31],"(Al)":[32],"gallium":[34],"(Ga)-ion":[35],"batteries":[36],"through":[37,148],"the":[38,120,166],"formation":[39],"of":[40,76,83,94,106,124],"SiLiC,":[41,57,95,131,149],"SiNaC,":[42,58,96,132,150],"SiKC,":[43,59,97,133,151],"SiBeC,":[44,60,98,134,152],"SiMgC,":[45,61,99,135,153],"SiBC,":[46,62,100,136,154],"SiAlC":[47,63,101,137,155],"SiGaC":[49,65,139,157],"nanoclusters.":[50,140],"A":[51],"vast":[52],"study":[53],"on":[54],"energy-saving":[55],"by":[56,169],"complexes":[66],"was":[67],"probed":[68],"using":[69],"computational":[70],"approaches":[71],"accompanying":[72],"density":[73,78,82],"state":[74],"analysis":[75],"charge":[77,122],"differences":[79],"(CDDs),":[80],"total":[81],"states":[84],"(TDOS)":[85],"molecular":[87],"electrostatic":[88],"potential":[89],"(ESP)":[90],"hybrid":[92],"clusters":[93],"SiGaC.":[103],"The":[104],"functionalization":[105],"Li,":[107],"Na,":[108],"K,":[109],"Be,":[110],"Mg,":[111],"B,":[112],"Al":[113],"Ga":[115],"metal/metalloid":[116],"elements":[117,126],"can":[118,144],"raise":[119],"negative":[121],"distribution":[123],"carbon":[125],"electron":[128],"acceptors":[129],"in":[130],"Higher":[141],"Si/C":[142],"content":[143],"increase":[145],"battery":[146],"capacity":[147],"nanoclusters":[158],"energy":[160],"storage":[161],"processes":[162],"to":[164],"improve":[165],"rate":[167],"performance":[168],"enhancing":[170],"electrical":[171],"conductivity.":[172]},"counts_by_year":[],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-11-10T00:00:00"}