Transcription of Materials Studio: Modules Tutorials
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Materials Studio: Modules Tutorials
MODULESTUTORIALSMATERIALSSTUDIO2017 CopyrightNotice 2016 DassaultSyst ,theCompassiconandthe3 DSlogo,CATIA,SOLIDWORKS,ENOVIA,DELMIA,SI MULIA,GEOVIA,EXALEAD,3 DVIA,BIOVIAandNETVIBES arecommercialtrademarksorregisteredtrade marksofDassaultSyst (figuresand/ordata)obtainedusingBIOVIA software, :"Computationalresultsobtainedusingsoftw areprogramsfromDassaultSyst ,andgraphicaldisplaysgeneratedwithBIOVIA |Page1 AdsorptionLocatortutorialsThefollowingtu torialsillustratehowtoutilizetheAdsorpti onLocator' (111)surfacewithAdsorptionLocatorModelin ginhibitoradsorptionontoaPigmentRedcryst alfaceDeterminingthelocationofSO2ontheNi (111) :MaterialsVisualizer,AdsorptionLocator,F orciteTime:Prerequisites: SketchingabenzamidemoleculeVisualizerTut orialBackgroundThistutorialisinspiredbya paperon"Densityfunctionaltheoryinvestiga tionofthestructureofSO2andSO3onCu(111)an dNi(111)"byHarrisonetal.(2006). :togenerateadsorbedconfigurationsautomat ically, , (111),andcovers:GettingstartedTopreparet hestructuresTosetuptheAdsorptionLocatorc alculationToanalyzetheresultsSummaryNote :Inordertoensurethatyoucanfollowthistuto rialexactlyasintended, , |MaterialsStudio (111) | , ,buildanSO2moleculedefiningbothS-Obondsa sdoublebonds, | |Forcite| , (111) | |Surfaces| (hkl) , |Symmetry| , ,adistanceof15 |Page3 SelectBuild|Crystals| | ,changetheDisplaystyletoBallandstick, , (111).
2.Topreparethestructures InthissectionofthetutorialyouwillpreparethestructuresoftheNi(111)surfaceandtheSO 2 …
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