{"id":"https://openalex.org/W2140396972","doi":"https://doi.org/10.1021/jp711533z","title":"First-Principles Study of Structural Stability and Electronic Structure of CdS Nanoclusters","display_name":"First-Principles Study of Structural Stability and Electronic Structure of CdS Nanoclusters","publication_year":2008,"publication_date":"2008-05-15","ids":{"openalex":"https://openalex.org/W2140396972","doi":"https://doi.org/10.1021/jp711533z","mag":"2140396972"},"language":"en","primary_location":{"id":"doi:10.1021/jp711533z","doi":"https://doi.org/10.1021/jp711533z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp711533z","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry C","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/0806.3530","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5073664289","display_name":"Soumendu Datta","orcid":"https://orcid.org/0000-0002-6075-2007","observed_orcids":["https://orcid.org/0000-0002-6075-2007"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]},{"id":"https://openalex.org/I59270414","display_name":"Indian Institute of Science Bangalore","ror":"https://ror.org/04dese585","country_code":"IN","type":"education","lineage":["https://openalex.org/I59270414"]},{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"S. Datta","raw_affiliation_strings":["S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India","institution_ids":["https://openalex.org/I165998391","https://openalex.org/I59270414","https://openalex.org/I77430839"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049916617","display_name":"Mukul Kabir","orcid":"https://orcid.org/0000-0002-3230-280X","observed_orcids":["https://orcid.org/0000-0002-3230-280X"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]},{"id":"https://openalex.org/I59270414","display_name":"Indian Institute of Science Bangalore","ror":"https://ror.org/04dese585","country_code":"IN","type":"education","lineage":["https://openalex.org/I59270414"]},{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"M. Kabir","raw_affiliation_strings":["S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India","institution_ids":["https://openalex.org/I165998391","https://openalex.org/I59270414","https://openalex.org/I77430839"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074370907","display_name":"Tanusri Saha\u2010Dasgupta","orcid":"https://orcid.org/0000-0001-6933-3151","observed_orcids":["https://orcid.org/0000-0001-6933-3151"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]},{"id":"https://openalex.org/I59270414","display_name":"Indian Institute of Science Bangalore","ror":"https://ror.org/04dese585","country_code":"IN","type":"education","lineage":["https://openalex.org/I59270414"]},{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"T. Saha-Dasgupta","raw_affiliation_strings":["S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India","institution_ids":["https://openalex.org/I165998391","https://openalex.org/I59270414","https://openalex.org/I77430839"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089206939","display_name":"D. D. Sarma","orcid":"https://orcid.org/0000-0001-6433-1069","observed_orcids":["https://orcid.org/0000-0001-6433-1069"]},"institutions":[{"id":"https://openalex.org/I165998391","display_name":"Indian Association for the Cultivation of Science","ror":"https://ror.org/050p6gz73","country_code":"IN","type":"education","lineage":["https://openalex.org/I165998391"]},{"id":"https://openalex.org/I59270414","display_name":"Indian Institute of Science Bangalore","ror":"https://ror.org/04dese585","country_code":"IN","type":"education","lineage":["https://openalex.org/I59270414"]},{"id":"https://openalex.org/I77430839","display_name":"S.N. Bose National Centre for Basic Sciences","ror":"https://ror.org/00kz6qq24","country_code":"IN","type":"facility","lineage":["https://openalex.org/I77430839"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"D. D. Sarma","raw_affiliation_strings":["S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S.N. Bose National Centre for Basic Sciences, Kolkata 700098, India, Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India, and Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India","institution_ids":["https://openalex.org/I165998391","https://openalex.org/I59270414","https://openalex.org/I77430839"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5074370907"],"corresponding_institution_ids":["https://openalex.org/I165998391","https://openalex.org/I59270414","https://openalex.org/I77430839"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.7872,"has_fulltext":true,"cited_by_count":36,"citation_normalized_percentile":{"value":0.85222783,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"112","issue":"22","first_page":"8206","last_page":"8214"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.9887999892234802,"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/T10321","display_name":"Quantum Dots Synthesis And Properties","score":0.9887999892234802,"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":0.006000000052154064,"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/T13104","display_name":"Chemical and Physical Properties of Materials","score":0.0012000000569969416,"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/cds-nanoclusters","display_name":"CdS nanoclusters","score":0.9789999723434448},{"id":"https://openalex.org/keywords/structural-stability","display_name":"structural stability","score":0.9549999833106995},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.878000020980835},{"id":"https://openalex.org/keywords/zincblende-structure","display_name":"zincblende structure","score":0.9509999752044678},{"id":"https://openalex.org/keywords/wurtzite-structure","display_name":"wurtzite structure","score":1.0},{"id":"https://openalex.org/keywords/nonstoichiometry","display_name":"nonstoichiometry","score":0.8669999837875366},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7170000076293945},{"id":"https://openalex.org/keywords/cluster-size-dependence","display_name":"cluster size dependence","score":0.9150000214576721},{"id":"https://openalex.org/keywords/surface-geometry","display_name":"surface geometry","score":0.7860000133514404},{"id":"https://openalex.org/keywords/surface-chemistry","display_name":"surface chemistry","score":0.7379999756813049},{"id":"https://openalex.org/keywords/cadmium-sulfide","display_name":"cadmium sulfide","score":0.6050000190734863}],"concepts":[{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.9659397602081299},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.5875234603881836},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5862256288528442},{"id":"https://openalex.org/C155673373","wikidata":"https://www.wikidata.org/wiki/Q1648886","display_name":"Structural stability","level":2,"score":0.5435308218002319},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.44939571619033813},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3807922601699829},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2788451611995697},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2317110002040863},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.19855570793151855},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.12086758017539978},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.05672803521156311},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/jp711533z","doi":"https://doi.org/10.1021/jp711533z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp711533z","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry C","raw_type":"journal-article"},{"id":"pmh:oai:eprints.iisc.ac.in:16939","doi":null,"is_oa":false,"landing_page_url":"http://eprints.iisc.ac.in/16939/1/First-Principles.pdf","pdf_url":"http://eprints.iisc.ac.in/16939/1/First-Principles.pdf","source":{"id":"https://openalex.org/S4377196309","display_name":"NOT FOUND REPOSITORY (Indian Institute of Science Bangalore)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I59270414","host_organization_name":"Indian Institute of Science Bangalore","host_organization_lineage":["https://openalex.org/I59270414"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:0806.3530","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/0806.3530","pdf_url":"https://arxiv.org/pdf/0806.3530","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"doi:10.48550/arxiv.0806.3530","doi":"https://doi.org/10.48550/arxiv.0806.3530","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.0806.3530","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:0806.3530","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/0806.3530","pdf_url":"https://arxiv.org/pdf/0806.3530","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2140396972.pdf","grobid_xml":"https://content.openalex.org/works/W2140396972.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W1968426044","https://openalex.org/W1970127494","https://openalex.org/W1974482139","https://openalex.org/W1984420140","https://openalex.org/W1990808268","https://openalex.org/W1990986472","https://openalex.org/W1999569492","https://openalex.org/W2001572962","https://openalex.org/W2002264499","https://openalex.org/W2007817617","https://openalex.org/W2011381573","https://openalex.org/W2016623811","https://openalex.org/W2024983450","https://openalex.org/W2025669689","https://openalex.org/W2029990895","https://openalex.org/W2031423308","https://openalex.org/W2033581825","https://openalex.org/W2042769497","https://openalex.org/W2046822153","https://openalex.org/W2051117331","https://openalex.org/W2058517066","https://openalex.org/W2058518757","https://openalex.org/W2059216667","https://openalex.org/W2059606035","https://openalex.org/W2059816629","https://openalex.org/W2072821432","https://openalex.org/W2074096852","https://openalex.org/W2074498452","https://openalex.org/W2079105963","https://openalex.org/W2079188251","https://openalex.org/W2079891774","https://openalex.org/W2083222334","https://openalex.org/W2087698390","https://openalex.org/W2093007361","https://openalex.org/W2108227460","https://openalex.org/W2121296270","https://openalex.org/W2167650525","https://openalex.org/W2503911209","https://openalex.org/W2936251516","https://openalex.org/W2951501063"],"related_works":["https://openalex.org/W2031963457","https://openalex.org/W2314543190","https://openalex.org/W2319018783","https://openalex.org/W2059216667","https://openalex.org/W2079891774","https://openalex.org/W2072821432","https://openalex.org/W1985574592","https://openalex.org/W2985085746","https://openalex.org/W2059977344","https://openalex.org/W1679882957"],"abstract_inverted_index":{"Using":[0],"first-principles":[1],"density":[2],"functional":[3],"calculations,":[4],"we":[5],"have":[6],"studied":[7],"the":[8,34,38,51,93],"structural":[9],"stability":[10,36],"of":[11,37,70,80,88],"stoichiometric":[12],"as":[13,15,67],"well":[14],"nonstoichiometric":[16],"CdS":[17,89],"nanoclusters":[18,90],"at":[19],"ambient":[20],"pressure":[21],"with":[22],"diameters":[23],"ranging":[24],"up":[25],"to":[26],"about":[27],"2.5":[28],"nm.":[29],"Our":[30,73],"study":[31],"reveals":[32],"that":[33],"relative":[35],"two":[39],"available":[40],"structures":[41,83,87],"for":[42],"CdS,":[43],"namely":[44],"zincblende":[45],"and":[46,84],"wurtzite,":[47],"depends":[48],"sensitively":[49],"on":[50,78],"details":[52],"like":[53],"surface":[54,57],"geometry":[55],"and/or":[56],"chemistry.":[58],"The":[59],"associated":[60,85],"band":[61],"gap":[62],"also":[63],"exhibits":[64],"nonmonotonic":[65],"behavior":[66],"a":[68],"function":[69],"cluster":[71],"size.":[72],"findings":[74],"may":[75],"shed":[76],"light":[77],"reports":[79],"experimentally":[81],"observed":[82],"electronic":[86],"found":[91],"in":[92],"literature.":[94]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
