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공공누리This item is licensed Korea Open Government License

Title
Electric Field Effects on the Adsorption of CO on a Graphene Nanodot and the Healing Mechanism of a Vacancy in a Graphene Nanodot
Author(s)
HongguangLiu이진용
Publication Year
2012-01-05
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.
Keyword
GrapheneNanodot; AdsorptionofCO; HealingMechanism
Journal Title
Thejournalofphysicalchemistry.C,NanomaterialsandInterfaces
Citation Volume
116
ISSN
1932-7447
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14046
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