{"id":"https://openalex.org/W2072401774","doi":"https://doi.org/10.1021/jp961674s","title":"Stability of Halogen-Terminated Diamond (111) Surfaces","display_name":"Stability of Halogen-Terminated Diamond (111) Surfaces","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W2072401774","doi":"https://doi.org/10.1021/jp961674s","mag":"2072401774"},"language":"en","primary_location":{"id":"doi:10.1021/jp961674s","doi":"https://doi.org/10.1021/jp961674s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp961674s","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","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 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/A5048628629","display_name":"Karin Larsson","orcid":"https://orcid.org/0000-0002-4156-9442","observed_orcids":["https://orcid.org/0000-0002-4156-9442"]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"K. Larsson","raw_affiliation_strings":["Institute of Chemistry, Uppsala University, Box 531, S-751 21, Uppsala, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, Uppsala University, Box 531, S-751 21, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039788173","display_name":"Sten Lunell","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"S. Lunell","raw_affiliation_strings":["Department of Quantum Chemistry, Box 518, S-751 20 Uppsala, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Quantum Chemistry, Box 518, S-751 20 Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I123387679"],"apc_list":null,"apc_paid":null,"fwci":3.1691,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.92145417,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":95},"biblio":{"volume":"101","issue":"1","first_page":"76","last_page":"82"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10478","display_name":"Diamond and Carbon-based Materials Research","score":0.9970999956130981,"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/T10478","display_name":"Diamond and Carbon-based Materials Research","score":0.9970999956130981,"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":0.0008999999845400453,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/diamond-111-surface","display_name":"diamond (111) surface","score":0.9549999833106995},{"id":"https://openalex.org/keywords/surface-stability","display_name":"surface stability","score":0.5529999732971191},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.7089999914169312},{"id":"https://openalex.org/keywords/hydrogen-terminated-diamond","display_name":"hydrogen-terminated diamond","score":0.6430000066757202},{"id":"https://openalex.org/keywords/diamond-growth","display_name":"diamond growth","score":0.5529999732971191},{"id":"https://openalex.org/keywords/cluster-model","display_name":"cluster model","score":0.3540000021457672}],"concepts":[{"id":"https://openalex.org/C2776921476","wikidata":"https://www.wikidata.org/wiki/Q5283","display_name":"Diamond","level":2,"score":0.8525810241699219},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7740704417228699},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.6920846104621887},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6404658555984497},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.6140371561050415},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5774972438812256},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5354791879653931},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.45689013600349426},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.42836394906044006},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.42590391635894775},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4154478907585144},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32510441541671753},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2977049946784973},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2886991500854492},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15252715349197388},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.12941581010818481},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp961674s","doi":"https://doi.org/10.1021/jp961674s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp961674s","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","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 A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W932837040","https://openalex.org/W1965752441","https://openalex.org/W1971641718","https://openalex.org/W1974593598","https://openalex.org/W1976972281","https://openalex.org/W1984585229","https://openalex.org/W1984717486","https://openalex.org/W1985583109","https://openalex.org/W1993227290","https://openalex.org/W2002276611","https://openalex.org/W2003639225","https://openalex.org/W2016279190","https://openalex.org/W2023189318","https://openalex.org/W2039245881","https://openalex.org/W2040461377","https://openalex.org/W2057434429","https://openalex.org/W2063347509","https://openalex.org/W2063820482","https://openalex.org/W2066652157","https://openalex.org/W2071278043","https://openalex.org/W2076848047","https://openalex.org/W2087882392","https://openalex.org/W2093557664","https://openalex.org/W2148755063","https://openalex.org/W2148941593","https://openalex.org/W2165643700","https://openalex.org/W2230728100","https://openalex.org/W2321538338","https://openalex.org/W2463426591"],"related_works":["https://openalex.org/W2167327705","https://openalex.org/W1989881539","https://openalex.org/W1966310340","https://openalex.org/W2066652157","https://openalex.org/W1984245745","https://openalex.org/W1968191907","https://openalex.org/W2009403980","https://openalex.org/W2103930417","https://openalex.org/W601957350","https://openalex.org/W2317428799"],"abstract_inverted_index":{"The":[0,56,140,172],"adsorption":[1,87,141,176],"of":[2,36,80,142,167,178],"the":[3,40,48,75,81,86,93,113,119,133,162,168,179,188,195,218,236],"different":[4,34],"species":[5,58,97,101,111,123,180,198,203,221,226,238],"X":[6],"and":[7,26,32,47,60,95,104,109,121,132,183,241],"CX":[8],"3":[9,77,144,147,164,182,185,197,220,240,243],"on":[10,152,194,204,217,227,246],"an":[11],"X-terminated":[12],"diamond":[13,114,134,157,191,207,251],"(111)":[14,115,135,158,208,252],"surface":[15,82,116,136,159],"(X":[16],"=":[17],"H,":[18,66],"F,":[19],"Cl,":[20,61],"Br)":[21],"has":[22],"been":[23],"investigated":[24],"structurally":[25],"energetically,":[27],"using":[28],"a":[29,149,153,200,205,223,228,247],"cluster":[30],"approach":[31],"two":[33],"types":[35],"quantum":[37],"mechanical":[38],"methods:":[39],"ab":[41],"initio":[42],"molecular":[43],"orbital":[44],"(MO)":[45],"method":[46],"first-principle":[49],"density":[50],"functional":[51],"theory":[52],"(DFT)":[53],"method,":[54],"respectively.":[55],"halogen":[57],"F":[59,96,110],"as":[62,64,199,222],"well":[63],"hydrogen":[65],"were":[67,89],"all":[68],"shown":[69],"to":[70,73,148,244],"be":[71,138],"able":[72],"sustain":[74],"sp":[76,163],"structural":[78,165],"configuration":[79,166],"carbon":[83,151,170],"atoms.":[84],"Furthermore,":[85],"energies":[88],"much":[90,211],"larger":[91],"for":[92,99,190,214,235],"H":[94,108],"than":[98,118,213],"other":[100],"like":[102],"Cl":[103,120],"Br,":[105],"indicating":[106],"that":[107,187],"stabilize":[112],"better":[117],"Br":[122,126],"do.":[124],"For":[125],"large":[127,173],"sterical":[128],"hindrances":[129],"are":[130],"induced,":[131],"cannot":[137],"stabilized.":[139],"CH":[143,181,219],"or":[145,155,249],"CF":[146,184,196],"radical":[150,169],"H-":[154],"F-terminated":[156,206],"stabilizes":[160],"also":[161],"atom.":[171],"difference":[174],"in":[175],"energy":[177],"indicates":[186],"probability":[189],"growth,":[192],"based":[193,216],"dominant":[201,224],"growth":[202,215,225],"surface,":[209],"is":[210,232],"lower":[212],"H-terminated":[229],"surface.":[230,253],"There":[231],"no":[233],"tendency":[234],"gaseous":[237],"CCl":[239],"CBr":[242],"adsorb":[245],"Cl-":[248],"Br-terminated":[250]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}
