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공공누리This item is licensed Korea Open Government License

dc.contributor.author
HongguangLiu
dc.contributor.author
이진용
dc.date.accessioned
2019-08-28T07:41:09Z
dc.date.available
2019-08-28T07:41:09Z
dc.date.issued
2012-01-05
dc.identifier.issn
1932-7447
dc.identifier.uri
https://repository.kisti.re.kr/handle/10580/14046
dc.description.abstract
Itiswellknownthattheexternalelectricfieldcaneffectively
modifytheelectronicstructuresandtransportpropertiesoflowdimensional
systems.However,toourknowledge,thecorresponding
atomicstructureandadsorptionpropertychangesofagraphenecarbon
networkunderdifferentappliedelectricfieldshavenotbeeninvestigated.
Herein,usingfirst-principlesDFTcalculations,wehavesystematically
exploredtheCOadsorptiononthepristinegraphenenanodot
andthedefectiveonebytakingtheexternalelectricfieldintoaccount.It
isfoundthattheelectricfieldcanincreasetheCOadsorptionenergyand
thereisabarrierforCO?vacancyrecombinationthatismostlybelieved
toremergeinstantaneouslywhentheycomeclosetoeachother.Also,we
proposedamechanismforthesubsequenthealingofamonovacancy
onagraphenenanodotbyinteractionwithCOmolecules,leadingtothe
restorationofapristinehexagonalcarbonnetwork.
dc.language
eng
dc.relation.ispartofseries
Thejournalofphysicalchemistry.C,NanomaterialsandInterfaces
dc.title
Electric Field Effects on the Adsorption of CO on a Graphene Nanodot and the Healing Mechanism of a Vacancy in a Graphene Nanodot
dc.citation.number
4
dc.citation.startPage
3034
dc.citation.volume
116
dc.subject.keyword
GrapheneNanodot
dc.subject.keyword
AdsorptionofCO
dc.subject.keyword
HealingMechanism
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7. KISTI 연구성과 > 학술지 발표논문
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