Electric Field Effects on the Adsorption of CO on a Graphene Nanodot and the Healing Mechanism of a Vacancy in a Graphene Nanodot

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.