Materials Studio: Modules Tutorials

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MODULESTUTORIALSMATERIALSSTUDIO2017Copyr ightNotice 2016DassaultSyst ,theCompassiconandthe3DSlogo,CATIA,SOLID WORKS,ENOVIA,DELMIA,SIMULIA,GEOVIA,EXALE AD,3DVIA,BIOVIAandNETVIBESarecommercialt rademarksorregisteredtrademarksofDassaul tSyst (figuresand/ordata)obtainedusingBIOVIAso ftware, :"Computationalresultsobtainedusingsoftw areprogramsfromDassaultSyst ,andgraphicaldisplaysgeneratedwithBIOVIA |Page1AdsorptionLocatortutorialsThefollo wingtutorialsillustratehowtoutilizetheAd sorptionLocator' (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 |Page3SelectBuild|Crystals| | ,changetheDisplaystyletoBallandstick, , (111).

2.Topreparethestructures InthissectionofthetutorialyouwillpreparethestructuresoftheNi(111)surfaceandtheSO 2 …

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