{"id":"https://openalex.org/W1982985991","doi":"https://doi.org/10.1021/la502488c","title":"Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface","display_name":"Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface","publication_year":2014,"publication_date":"2014-09-26","ids":{"openalex":"https://openalex.org/W1982985991","doi":"https://doi.org/10.1021/la502488c","mag":"1982985991","pmid":"https://pubmed.ncbi.nlm.nih.gov/25260071"},"language":"en","primary_location":{"id":"doi:10.1021/la502488c","doi":"https://doi.org/10.1021/la502488c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/la502488c","pdf_url":null,"source":{"id":"https://openalex.org/S75741262","display_name":"Langmuir","issn_l":"0743-7463","issn":["0743-7463","1520-5827"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-100","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":"Langmuir","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5021218083","display_name":"Hadi H. Arefi","orcid":"https://orcid.org/0000-0003-4232-5076","observed_orcids":["https://orcid.org/0000-0003-4232-5076"]},"institutions":[{"id":"https://openalex.org/I27577105","display_name":"University College Cork","ror":"https://ror.org/03265fv13","country_code":"IE","type":"education","lineage":["https://openalex.org/I27577105"]},{"id":"https://openalex.org/I55513165","display_name":"Tyndall National Institute","ror":"https://ror.org/007ecwd34","country_code":"IE","type":"facility","lineage":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Hadi H. Arefi","raw_affiliation_strings":["Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland","institution_ids":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053483131","display_name":"Michael Nolan","orcid":"https://orcid.org/0000-0002-5224-8580","observed_orcids":["https://orcid.org/0000-0002-5224-8580"]},"institutions":[{"id":"https://openalex.org/I27577105","display_name":"University College Cork","ror":"https://ror.org/03265fv13","country_code":"IE","type":"education","lineage":["https://openalex.org/I27577105"]},{"id":"https://openalex.org/I55513165","display_name":"Tyndall National Institute","ror":"https://ror.org/007ecwd34","country_code":"IE","type":"facility","lineage":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}],"countries":["IE"],"is_corresponding":false,"raw_author_name":"Michael Nolan","raw_affiliation_strings":["Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland","institution_ids":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017864591","display_name":"Giorgos Fagas","orcid":"https://orcid.org/0000-0002-2838-6510","observed_orcids":["https://orcid.org/0000-0002-2838-6510"]},"institutions":[{"id":"https://openalex.org/I27577105","display_name":"University College Cork","ror":"https://ror.org/03265fv13","country_code":"IE","type":"education","lineage":["https://openalex.org/I27577105"]},{"id":"https://openalex.org/I55513165","display_name":"Tyndall National Institute","ror":"https://ror.org/007ecwd34","country_code":"IE","type":"facility","lineage":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}],"countries":["IE"],"is_corresponding":true,"raw_author_name":"Giorgos Fagas","raw_affiliation_strings":["Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tyndall National Institute, Lee Maltings, and \u2021Department of Electrical Engineering, University College Cork, Cork, Ireland","institution_ids":["https://openalex.org/I27577105","https://openalex.org/I55513165"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5017864591"],"corresponding_institution_ids":["https://openalex.org/I27577105","https://openalex.org/I55513165"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.3242,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.78183076,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"30","issue":"44","first_page":"13255","last_page":"13265"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12285","display_name":"Surface Chemistry and Catalysis","score":0.6582000255584717,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.6582000255584717,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.1273999959230423,"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/T10859","display_name":"Polymer Surface Interaction Studies","score":0.09830000251531601,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"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/si-111-surface","display_name":"Si(111) surface","score":0.8230000138282776},{"id":"https://openalex.org/keywords/hydrogen-passivation","display_name":"hydrogen passivation","score":0.7160000205039978},{"id":"https://openalex.org/keywords/organic-monolayers","display_name":"organic monolayers","score":0.7940000295639038},{"id":"https://openalex.org/keywords/van-der-waals-forces","display_name":"van der Waals interactions","score":0.8360000252723694},{"id":"https://openalex.org/keywords/surface-functionalization","display_name":"surface functionalization","score":0.6309999823570251},{"id":"https://openalex.org/keywords/linker-effects","display_name":"linker effects","score":0.6349999904632568},{"id":"https://openalex.org/keywords/chain-length","display_name":"chain length","score":0.7120000123977661},{"id":"https://openalex.org/keywords/adsorbate-coverage","display_name":"adsorption coverage","score":0.7250000238418579},{"id":"https://openalex.org/keywords/adsorption-stability","display_name":"adsorption stability","score":0.4230000078678131}],"concepts":[{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.8847112655639648},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.8513505458831787},{"id":"https://openalex.org/C7070889","wikidata":"https://www.wikidata.org/wiki/Q902488","display_name":"Monolayer","level":2,"score":0.7434849739074707},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6600326299667358},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6571762561798096},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.6348679065704346},{"id":"https://openalex.org/C2780557392","wikidata":"https://www.wikidata.org/wiki/Q523796","display_name":"Linker","level":2,"score":0.6204318404197693},{"id":"https://openalex.org/C90150868","wikidata":"https://www.wikidata.org/wiki/Q39513","display_name":"Alkoxy group","level":3,"score":0.5141332745552063},{"id":"https://openalex.org/C115537861","wikidata":"https://www.wikidata.org/wiki/Q7645993","display_name":"Surface modification","level":2,"score":0.4936548173427582},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.49174121022224426},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3868403732776642},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3312716484069824},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32753872871398926},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.24473565816879272},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.22513121366500854},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","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},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/la502488c","doi":"https://doi.org/10.1021/la502488c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/la502488c","pdf_url":null,"source":{"id":"https://openalex.org/S75741262","display_name":"Langmuir","issn_l":"0743-7463","issn":["0743-7463","1520-5827"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-100","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":"Langmuir","raw_type":"journal-article"},{"id":"pmid:25260071","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25260071","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Langmuir : the ACS journal of surfaces and colloids","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3871538695","display_name":null,"funder_award_id":"9/IN.1/I2628","funder_id":"https://openalex.org/F4320320847","funder_display_name":"Science Foundation Ireland"},{"id":"https://openalex.org/G6765552553","display_name":"Semiconducting Nanowire Platform for Autonomous Sensors","funder_award_id":"257856","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G8571105559","display_name":"EMOIN: Engineering Metal Oxide Interfaces For Renewable Energy Photocatalysis","funder_award_id":"09/SIRG/I1620","funder_id":"https://openalex.org/F4320320847","funder_display_name":"Science Foundation Ireland"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320320847","display_name":"Science Foundation Ireland","ror":"https://ror.org/0271asj38"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1955264922","https://openalex.org/W1965463083","https://openalex.org/W1971032370","https://openalex.org/W1971344680","https://openalex.org/W1973197151","https://openalex.org/W1975114857","https://openalex.org/W1975914532","https://openalex.org/W1978093886","https://openalex.org/W1988320534","https://openalex.org/W1991615398","https://openalex.org/W1994461089","https://openalex.org/W1995872556","https://openalex.org/W1996375891","https://openalex.org/W2002982490","https://openalex.org/W2003193361","https://openalex.org/W2006966037","https://openalex.org/W2010108446","https://openalex.org/W2012398858","https://openalex.org/W2012411402","https://openalex.org/W2013169001","https://openalex.org/W2014745620","https://openalex.org/W2014811553","https://openalex.org/W2022096953","https://openalex.org/W2025377191","https://openalex.org/W2026492849","https://openalex.org/W2030601089","https://openalex.org/W2032851955","https://openalex.org/W2035249945","https://openalex.org/W2038633003","https://openalex.org/W2039189741","https://openalex.org/W2039848803","https://openalex.org/W2041569439","https://openalex.org/W2043535587","https://openalex.org/W2044591029","https://openalex.org/W2054433434","https://openalex.org/W2054626951","https://openalex.org/W2055058514","https://openalex.org/W2063766806","https://openalex.org/W2065055949","https://openalex.org/W2067825140","https://openalex.org/W2071432040","https://openalex.org/W2073740659","https://openalex.org/W2074374586","https://openalex.org/W2076327902","https://openalex.org/W2084053963","https://openalex.org/W2086535142","https://openalex.org/W2087418694","https://openalex.org/W2119764213","https://openalex.org/W2120145199","https://openalex.org/W2146211324","https://openalex.org/W2147032026","https://openalex.org/W2154050850","https://openalex.org/W2154550723","https://openalex.org/W2167830418","https://openalex.org/W2168751351","https://openalex.org/W2318081027","https://openalex.org/W2329609095","https://openalex.org/W2331209533","https://openalex.org/W2331423503","https://openalex.org/W2334158997","https://openalex.org/W3099590089","https://openalex.org/W3167239242"],"related_works":["https://openalex.org/W2072594297","https://openalex.org/W2050317300","https://openalex.org/W2037348326","https://openalex.org/W2376711334","https://openalex.org/W1974457739","https://openalex.org/W2051355712","https://openalex.org/W2981194423","https://openalex.org/W2921614548","https://openalex.org/W2318741150","https://openalex.org/W2990347040"],"abstract_inverted_index":{"Surface":[0],"modification":[1],"of":[2,33,47,65,75,122,167,176,181,266,276],"silicon":[3],"with":[4,72,238,254],"organic":[5],"monolayers":[6],"tethered":[7],"to":[8,52,112,118,139,212,251],"the":[9,27,31,34,38,42,66,76,120,127,131,143,149,157,174,177,190,255,262,274],"surface":[10,70,125],"by":[11,30,161,273],"different":[12],"linkers":[13,184,201],"is":[14,50,137,155,179],"an":[15],"important":[16],"process":[17],"in":[18,116,207],"realizing":[19],"future":[20],"miniaturized":[21],"electronic":[22],"and":[23,37,45,80,88,103,126,164,194,233,259,279],"sensor":[24],"devices.":[25],"Understanding":[26],"roles":[28],"played":[29],"nature":[32],"linking":[35,277],"group":[36,278],"chain":[39,168,280],"length":[40],"on":[41,130],"adsorption":[43,242],"structures":[44],"stabilities":[46],"these":[48],"assemblies":[49],"vital":[51],"advance":[53],"this":[54],"technology.":[55],"This":[56],"paper":[57],"presents":[58],"a":[59,213],"density":[60],"functional":[61],"theory":[62],"(DFT)":[63],"study":[64],"hydrogen":[67],"passivated":[68],"Si(111)":[69],"modified":[71,267],"alkyl":[73,150],"chains":[74],"general":[77],"formula":[78],"H:Si-(CH2)n-CH2":[79],"H:Si-X-(CH2)n-CH3,":[81],"where":[82],"X":[83],"=":[84,90,228,231,235],"NH,":[85],"O,":[86],"S":[87],"n":[89,217,227,230,234],"(0,":[91],"1,":[92],"3,":[93],"5,":[94],"7,":[95],"9,":[96],"11),":[97],"at":[98],"half":[99,123],"coverage.":[100,132],"For":[101,199,220],"(X)-hexane":[102],"(X)-dodecane":[104],"functionalization,":[105],"we":[106,222],"also":[107],"examined":[108],"various":[109],"coverages":[110],"up":[111],"full":[113],"monolayer":[114],"grafting":[115],"order":[117],"validate":[119],"result":[121,171],"covered":[124],"linker":[128],"effect":[129],"We":[133],"find":[134],"that":[135,173],"it":[136],"necessary":[138],"take":[140],"into":[141],"account":[142],"van":[144],"der":[145],"Waals":[146],"interaction":[147],"between":[148],"chains.":[151],"The":[152,170],"strongest":[153],"binding":[154],"for":[156],"oxygen":[158],"linker,":[159],"followed":[160],"S,":[162],"N,":[163],"C,":[165],"irrespective":[166],"length.":[169,281],"revealed":[172],"sequence":[175],"stability":[178],"independent":[180],"coverage;":[182],"however,":[183],"other":[185],"than":[186],"carbon":[187],"can":[188,270],"shift":[189],"optimum":[191],"coverage":[192],"considerably":[193],"allow":[195],"further":[196],"packing":[197],"density.":[198],"all":[200],"apart":[202],"from":[203],"sulfur,":[204,221],"structural":[205,264],"properties,":[206],"particular,":[208],"surface-linker-chain":[209],"angles,":[210],"saturate":[211],"single":[214],"value":[215],"once":[216],">":[218],"3.":[219],"identify":[223],"three":[224],"regimes,":[225],"namely,":[226],"0-3,":[229],"5-7,":[232],"9-11,":[236],"each":[237],"its":[239],"own":[240],"characteristic":[241],"structures.":[243],"Where":[244],"possible,":[245],"our":[246],"computational":[247],"results":[248],"are":[249],"shown":[250],"be":[252,271],"consistent":[253],"available":[256],"experimental":[257],"data":[258],"show":[260],"how":[261],"fundamental":[263],"properties":[265],"Si":[268],"surfaces":[269],"controlled":[272],"choice":[275]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2025-10-10T00:00:00"}